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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