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Table 4 Theoretical prediction of properties of compounds 1, 2, 16, 20 and 22

From: Polyphenolic glycosides isolated from Pogostemon cablin (Blanco) Benth. as novel influenza neuraminidase inhibitors

Compound

mi log P

TPSA

MW

nON

nOHNH

nviolations

Volume

nrotb

1

2.49

83.83

266.29

5

2

0

247.15

6

2

−0.38

173.98

414.41

10

6

1

361.74

8

16

1.63

144.52

360.32

8

5

0

303.54

7

20

−0.45

245.29

624.59

15

9

3

532.50

11

22

2.01

96.22

356.37

6

3

0

316.61

5

  1. mi log P logarithm of compound partition coefficient between n-octanol and water; TPSA topological polar surface area; MW molecular weight; nON number of hydrogen bond acceptors; nOHNH number of hydrogen bond donors; Nrotb number of rotatable bonds
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BMC Chemistry

ISSN: 2661-801X

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