Job Title:title_211029144725
Job File:C2.sdf
File Link:download

The 'pml' files in the result should be opened inPyMOL2.

Molecular Descriptors:Molecular Weight: 580.18
Lipid-Water partition: -1.17
Number of Hydrogen Bond Acceptors: 14
Number of Hydrogen Bond Donors: 8
Number of Rotatable Bonds: 6
Number of Heavy Atoms: 41
Number of Aliphatic Rings of a Molecular: 3
Number of Aromatic Rings of a Molecular: 2
Topological Polar Suface Area: 225.06
Druglikeness: Maybe bad
Score:export to excel

a: Docking score rank with 99 representative structures from 2103 FDA approved drugs, the topper the better (e.g., 3 is better than 20).

This site has been visited 3858286 times since Feb 2020.