Job Title:title_200703215721
Job File:Conformer3D_CID_101380073.sdf
File Link:download

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

Molecular Descriptors:Molecular Weight: 522.1
Lipid-Water partition: 5.85
Number of Hydrogen Bond Acceptors: 9
Number of Hydrogen Bond Donors: 4
Number of Rotatable Bonds: 4
Number of Heavy Atoms: 39
Number of Aliphatic Rings of a Molecular: 0
Number of Aromatic Rings of a Molecular: 6
Topological Polar Suface Area: 150.57
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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