MMsINC Database Search


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MMsINC code: MMs00656979

Type: Neutral
Formula: C₁₇H₁₂BrNO₂

SMILES:

Brc1c2c(ccc1)c(ccc2)C(=O)Nc1ccc(O)cc1

InChI:

InChI=1/C17H12BrNO2/c18-16-6-2-3-13-14(16)4-1-5-15(13)17(21)19-11-7-9-12(20)10-8-11/h1-10,20H,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1759 kcal/mol

Physical Properties
Molecular Weight: 342.192 g/mol	logS: -5.96119	SlogP: 4.5602	Reactive groups: 0

Topological Properties
Globularity: 0.0181154	Sterimol/B1: 2.43035	Sterimol/B2: 2.54712	Sterimol/B3: 3.13715
Sterimol/B4: 7.47892	Sterimol/L: 16.9423

Surface and Volume Properties
Accessible surface: 519.182	Positive charged surface: 234.413	Negative charged surface: 273.955	Volume: 280.375
Hydrophobic surface: 439.504	Hydrophilic surface: 79.678

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.