D3Docking

Job Title:MY
Job File:Conformer3D_CID_6741.sdf
File Link:download

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

Molecular Descriptors:Molecular Weight: 374.21
Lipid-Water partition: 1.8
Number of Hydrogen Bond Acceptors: 5
Number of Hydrogen Bond Donors: 3
Number of Rotatable Bonds: 2
Number of Heavy Atoms: 27
Number of Aliphatic Rings of a Molecular: 4
Number of Aromatic Rings of a Molecular: 0
Topological Polar Suface Area: 94.83
Druglikeness: Excellent
Score:export to excel

Note:
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 1951759 times since Feb 2020.