MMsINC Database Search


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MMsINC code: MMs01311900

Type: Neutral
Formula: C₂₂H₁₆BrNO₂

SMILES:

Brc1ccc(OC(=O)c2ccccc2-c2c3c([nH]c2C)cccc3)cc1

InChI:

InChI=1/C22H16BrNO2/c1-14-21(19-8-4-5-9-20(19)24-14)17-6-2-3-7-18(17)22(25)26-16-12-10-15(23)11-13-16/h2-13,24H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.502 kcal/mol

Physical Properties
Molecular Weight: 406.279 g/mol	logS: -7.619	SlogP: 6.12502	Reactive groups: 0

Topological Properties
Globularity: 0.320177	Sterimol/B1: 2.32566	Sterimol/B2: 5.88593	Sterimol/B3: 6.9271
Sterimol/B4: 7.60756	Sterimol/L: 14.2701

Surface and Volume Properties
Accessible surface: 627.458	Positive charged surface: 304.279	Negative charged surface: 321.507	Volume: 353.125
Hydrophobic surface: 592.907	Hydrophilic surface: 34.551

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.