Job Title:DS60-11A
Job File:D360-11A.mol2
File Link:download

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

Molecular Descriptors:Molecular Weight: 831.32
Lipid-Water partition: 3.39
Number of Hydrogen Bond Acceptors: 10
Number of Hydrogen Bond Donors: 5
Number of Rotatable Bonds: 18
Number of Heavy Atoms: 59
Number of Aliphatic Rings of a Molecular: 1
Number of Aromatic Rings of a Molecular: 3
Topological Polar Suface Area: 203.91
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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