Job Title:title_211029155046
Job File:C18.sdf
File Link:download

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

Molecular Descriptors:Molecular Weight: 512.35
Lipid-Water partition: 6.19
Number of Hydrogen Bond Acceptors: 5
Number of Hydrogen Bond Donors: 1
Number of Rotatable Bonds: 3
Number of Heavy Atoms: 37
Number of Aliphatic Rings of a Molecular: 5
Number of Aromatic Rings of a Molecular: 0
Topological Polar Suface Area: 72.83
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 3866519 times since Feb 2020.