Table 7 Eight MDL descriptors selected for modeling.
MDL_ID Descriptor Code | Symbol | Definition |
|---|---|---|
MDL005 | SdsCH | Sum of all (= CH -) E-State values in molecule |
MDL051 | SdssC_acnt | Count of all (= C <) groups in molecule |
MDL062 | SdsN_acnt | Count of all (= N) groups in molecule |
MDL114 | dxp9 | Difference simple 9th order path chi indices |
MDL130 | nxch6 | Number of 6-membered rings |
MDL187 | Gmin | Smallest atom E-State value in molecule |
MDL190 | SHCsats | Sum of hydrogen E-State on sp3 C on saturated bond |
MDL210 | SHBint2_Acnt | Count of internal hydrogen bonds with 2 skeletal bonds between donor and acceptor |