From: Non-nucleosidic inhibition of Herpes simplex virus DNA polymerase: mechanistic insights into the anti-herpetic mode of action of herbal drug withaferin A
Status
Pre-MD
Post-MD
Binding energy
-8.84 Kcal/mol
-11.45 Kcal/mol
H-Bond donors
20
23
H-bond acceptors
16
17
log P
48.47
24.84
Molar refractivity
535.3
295.09
ln (Vol)
8.15
8.08