Job Title:title_221225010751
Job File:IDX.sdf
File Link:download

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

Molecular Descriptors:Molecular Weight: 626.19
Lipid-Water partition: 0.92
Number of Hydrogen Bond Acceptors: 14
Number of Hydrogen Bond Donors: 6
Number of Rotatable Bonds: 13
Number of Heavy Atoms: 42
Number of Aliphatic Rings of a Molecular: 1
Number of Aromatic Rings of a Molecular: 3
Topological Polar Suface Area: 224.14
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 3867619 times since Feb 2020.