Job Title:TUMTUM
Job File:Structure2D_CID_5288499.sdf
File Link:download

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

Molecular Descriptors:Molecular Weight: 572.94
Lipid-Water partition: -7.46
Number of Hydrogen Bond Acceptors: 19
Number of Hydrogen Bond Donors: 4
Number of Rotatable Bonds: 10
Number of Heavy Atoms: 35
Number of Aliphatic Rings of a Molecular: 2
Number of Aromatic Rings of a Molecular: 0
Topological Polar Suface Area: 330.6
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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