Job Title:002
Job File:002.sdf
File Link:download

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

Molecular Descriptors:Molecular Weight: 454.34
Lipid-Water partition: 7.3
Number of Hydrogen Bond Acceptors: 2
Number of Hydrogen Bond Donors: 1
Number of Rotatable Bonds: 1
Number of Heavy Atoms: 33
Number of Aliphatic Rings of a Molecular: 5
Number of Aromatic Rings of a Molecular: 0
Topological Polar Suface Area: 54.37
Druglikeness: Good
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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