Job Title:title_211029154621
Job File:C13.sdf
File Link:download

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

Molecular Descriptors:Molecular Weight: 457.16
Lipid-Water partition: -3.11
Number of Hydrogen Bond Acceptors: 12
Number of Hydrogen Bond Donors: 7
Number of Rotatable Bonds: 7
Number of Heavy Atoms: 32
Number of Aliphatic Rings of a Molecular: 2
Number of Aromatic Rings of a Molecular: 1
Topological Polar Suface Area: 202.32
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 1951669 times since Feb 2020.