Job Title:title_210411133602
Job File:ivermectin1-mol2.mol2
File Link:download

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

Molecular Descriptors:Molecular Weight: 874.51
Lipid-Water partition: 5.6
Number of Hydrogen Bond Acceptors: 14
Number of Hydrogen Bond Donors: 3
Number of Rotatable Bonds: 8
Number of Heavy Atoms: 62
Number of Aliphatic Rings of a Molecular: 7
Number of Aromatic Rings of a Molecular: 0
Topological Polar Suface Area: 170.06
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 3867497 times since Feb 2020.