Job Title:betanin_d3_targets
Job File:betanin.sdf
File Link:download

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

Molecular Descriptors:Molecular Weight: 550.14
Lipid-Water partition: -3.7
Number of Hydrogen Bond Acceptors: 12
Number of Hydrogen Bond Donors: 8
Number of Rotatable Bonds: 7
Number of Heavy Atoms: 39
Number of Aliphatic Rings of a Molecular: 3
Number of Aromatic Rings of a Molecular: 1
Topological Polar Suface Area: 249.38
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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