Job Title:title_220321154320
Job File:wuxira3.21.sdf
File Link:download

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

Molecular Descriptors:Molecular Weight: 183.2
Lipid-Water partition: 3.01
Number of Hydrogen Bond Acceptors: 1
Number of Hydrogen Bond Donors: 0
Number of Rotatable Bonds: 2
Number of Heavy Atoms: 13
Number of Aliphatic Rings of a Molecular: 1
Number of Aromatic Rings of a Molecular: 0
Topological Polar Suface Area: 3.24
Druglikeness: Excellent
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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