Job Title:HanyEmary
Job File:docked-ligand.mol2
File Link:download

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

Molecular Descriptors:Molecular Weight: 575.27
Lipid-Water partition: 0.65
Number of Hydrogen Bond Acceptors: 6
Number of Hydrogen Bond Donors: 5
Number of Rotatable Bonds: 14
Number of Heavy Atoms: 42
Number of Aliphatic Rings of a Molecular: 1
Number of Aromatic Rings of a Molecular: 2
Topological Polar Suface Area: 162.57
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 3858358 times since Feb 2020.