Mol. | Qpos | Qneg | Qtot | Ui | Hy | AMR | TPSA (tot) | MlogP | AlogP |
---|---|---|---|---|---|---|---|---|---|
1 | 1.28 | − 1.28 | 2.56 | 3 | − 0.768 | 39.112 | 26.3 | 1.49 | 1.573 |
2 | 1.659 | − 1.659 | 3.318 | 1 | − 0.877 | 44.492 | 17.07 | 2.357 | 1.936 |
3 | 1.413 | − 1.413 | 2.825 | 1 | − 0.96 | 44.722 | 0 | 3.374 | 2.873 |
4 | 1.5 | − 1.5 | 2.999 | 2.807 | − 0.294 | 46.984 | 20.23 | 2.813 | 3.243 |
5 | 1.234 | − 1.234 | 2.468 | 1.585 | − 0.294 | 47.995 | 20.23 | 2.25 | 2.401 |
6 | 1.249 | − 1.249 | 2.497 | 0 | − 0.294 | 47.445 | 20.23 | 2.502 | 2.779 |
7 | 1.665 | − 1.665 | 3.331 | 2 | − 0.877 | 47.174 | 17.07 | 2.153 | 2.361 |
8 | 1.704 | − 1.704 | 3.408 | 1 | − 0.294 | 48.218 | 20.23 | 2.357 | 2.597 |
9 | 1.926 | − 1.926 | 3.853 | 1.585 | − 0.975 | 62.851 | 0 | 4.375 | 4.297 |
10 | 1.288 | − 1.288 | 2.576 | 1.585 | − 0.877 | 49.297 | 17.07 | 2.642 | 3.019 |
11 | 1.791 | − 1.791 | 3.582 | 1 | − 0.294 | 50.486 | 20.23 | 2.749 | 3.049 |
12 | 0.884 | − 0.884 | 1.768 | 2.807 | − 0.158 | 32.793 | 20.23 | 1.859 | 2.049 |
13 | 0.867 | − 0.867 | 1.734 | 2.807 | − 0.158 | 32.793 | 20.23 | 1.859 | 2.049 |
14 | 1.444 | − 1.444 | 2.887 | 3 | − 0.877 | 46.84 | 17.07 | 2.723 | 2.784 |
15 | 1.315 | − 1.315 | 2.631 | 2.807 | − 0.96 | 45.29 | 0 | 3.562 | 3.51 |
16 | 1.283 | − 1.283 | 2.566 | 1.585 | − 0.877 | 46.298 | 17.07 | 2.25 | 2.401 |
17 | 0.905 | − 0.905 | 1.81 | 2.807 | − 0.965 | 50.331 | 0 | 3.854 | 3.997 |
18 | 1.422 | − 1.422 | 2.844 | 0 | − 0.96 | 43.799 | 0 | 4.431 | 3.077 |
19 | 1.283 | − 1.283 | 2.566 | 2 | − 0.877 | 50.199 | 17.07 | 2.545 | 3.19 |
20 | 1.684 | − 1.684 | 3.367 | 1.585 | − 0.294 | 51.182 | 20.23 | 2.642 | 2.934 |
21 | 1.478 | − 1.478 | 2.956 | 2 | − 0.977 | 70.55 | 0 | 4.534 | 5.135 |
22 | 1.446 | − 1.446 | 2.892 | 2 | − 0.977 | 71.549 | 0 | 4.534 | 5.035 |
23 | 1.596 | − 1.596 | 3.191 | 1.585 | − 0.244 | 49.154 | 37.3 | 1.369 | 1.274 |
24 | 1.612 | − 1.612 | 3.223 | 1 | − 0.244 | 48.278 | 37.3 | 1.477 | 1.313 |
25 | 1.06 | − 1.06 | 2.12 | 2.807 | − 0.257 | 41.943 | 20.23 | 2.51 | 2.757 |
26 | 1.157 | − 1.157 | 2.313 | 0 | − 0.294 | 45.314 | 20.23 | 2.502 | 1.975 |
27 | 1.232 | − 1.232 | 2.463 | 1 | − 0.294 | 47.222 | 20.23 | 2.357 | 2.583 |
28 | 1.286 | − 1.286 | 2.571 | 1 | − 0.877 | 46.52 | 17.07 | 2.357 | 2.597 |
29 | 1.344 | − 1.344 | 2.688 | 1.585 | − 0.325 | 54.812 | 20.23 | 2.933 | 3.105 |
30 | 1.438 | − 1.438 | 2.877 | 1.585 | − 0.96 | 46.48 | 0 | 3.267 | 3.503 |
31 | 1.882 | − 1.882 | 3.763 | 1.585 | − 0.294 | 50.206 | 20.23 | 2.642 | 2.735 |
32 | 1.772 | − 1.772 | 3.545 | 0 | − 0.294 | 47.445 | 20.23 | 2.502 | 2.779 |
33 | 1.288 | − 1.288 | 2.575 | 1 | − 0.877 | 46.52 | 17.07 | 2.357 | 2.597 |
34 | 1.526 | − 1.526 | 3.053 | 2 | − 0.96 | 48.379 | 0 | 3.562 | 3.688 |
35 | 1.27 | − 1.27 | 2.54 | 1 | − 0.294 | 47.222 | 20.23 | 2.357 | 2.583 |
36 | 1.231 | − 1.231 | 2.461 | 2 | − 0.877 | 47.272 | 17.07 | 2.153 | 2.668 |
37 | 0.89 | − 0.89 | 1.78 | 1.585 | − 0.96 | 47.553 | 0 | 3.267 | 3.449 |
38 | 1.398 | − 1.398 | 2.796 | 1 | − 0.96 | 44.722 | 0 | 3.374 | 2.873 |
39 | 0.933 | − 0.933 | 1.866 | 1 | − 0.96 | 43.65 | 0 | 3.374 | 2.927 |
40 | 1.224 | − 1.224 | 2.448 | 1.585 | − 0.877 | 47.129 | 17.07 | 2.25 | 2.752 |
41 | 1.236 | − 1.236 | 2.472 | 1.585 | − 0.807 | 46.637 | 29.6 | 1.369 | 1.824 |
42 | 1.47 | − 1.47 | 2.941 | 1 | − 0.96 | 43.65 | 0 | 3.374 | 2.927 |
43 | 1.386 | − 1.386 | 2.772 | 1.585 | − 0.96 | 47.553 | 0 | 3.267 | 3.449 |
44 | 0.892 | − 0.892 | 1.784 | 1.585 | − 0.96 | 47.553 | 0 | 3.267 | 3.449 |
45 | 1.257 | − 1.257 | 2.515 | 1 | − 0.294 | 48.307 | 20.23 | 2.357 | 2.55 |
46 | 1.247 | − 1.247 | 2.494 | 1 | − 0.294 | 48.461 | 20.23 | 2.357 | 2.415 |
47 | 1.288 | − 1.288 | 2.577 | 1 | − 0.294 | 47.388 | 20.23 | 2.357 | 2.469 |
48 | 1.195 | − 1.195 | 2.39 | 1 | − 0.294 | 48.194 | 20.23 | 2.357 | 2.61 |
49 | 1.369 | − 1.369 | 2.738 | 1.585 | − 0.96 | 47.286 | 0 | 3.267 | 3.643 |
50 | 1.523 | − 1.523 | 3.045 | 2.807 | − 0.294 | 46.984 | 20.23 | 2.813 | 3.243 |