D3Docking

Job Title:aloin_d3_targets
Job File:aloin.sdf
File Link:download

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

Molecular Descriptors:Molecular Weight: 418.13
Lipid-Water partition: -0.89
Number of Hydrogen Bond Acceptors: 9
Number of Hydrogen Bond Donors: 7
Number of Rotatable Bonds: 3
Number of Heavy Atoms: 30
Number of Aliphatic Rings of a Molecular: 2
Number of Aromatic Rings of a Molecular: 2
Topological Polar Suface Area: 167.91
Druglikeness: Good
Score:export to excel

Note:
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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