Job Title:title_211029144741
Job File:C3.sdf
File Link:download

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

Molecular Descriptors:Molecular Weight: 610.19
Lipid-Water partition: -1.16
Number of Hydrogen Bond Acceptors: 15
Number of Hydrogen Bond Donors: 8
Number of Rotatable Bonds: 7
Number of Heavy Atoms: 43
Number of Aliphatic Rings of a Molecular: 3
Number of Aromatic Rings of a Molecular: 2
Topological Polar Suface Area: 234.29
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).

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