D3Docking

Job Title:2.ZINC4349797_targetprediction
Job File:2.ZINC4349797.mol2
File Link:download

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

Molecular Descriptors:Molecular Weight: 431.13
Lipid-Water partition: 0.76
Number of Hydrogen Bond Acceptors: 8
Number of Hydrogen Bond Donors: 4
Number of Rotatable Bonds: 5
Number of Heavy Atoms: 31
Number of Aliphatic Rings of a Molecular: 1
Number of Aromatic Rings of a Molecular: 3
Topological Polar Suface Area: 138.48
Druglikeness: Excellent
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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