MMsINC Database Search


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MMsINC code: MMs03038234

Type: Neutral
Formula: C₁₆H₁₂BrNO₂

SMILES:

Brc1cc2c([nH]c(-c3ccccc3OC)c2C=O)cc1

InChI:

InChI=1/C16H12BrNO2/c1-20-15-5-3-2-4-11(15)16-13(9-19)12-8-10(17)6-7-14(12)18-16/h2-9,18H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3749 kcal/mol

Physical Properties
Molecular Weight: 330.181 g/mol	logS: -5.21684	SlogP: 4.4185	Reactive groups: 1

Topological Properties
Globularity: 0.116085	Sterimol/B1: 2.28035	Sterimol/B2: 2.36515	Sterimol/B3: 5.21988
Sterimol/B4: 6.92966	Sterimol/L: 15.0412

Surface and Volume Properties
Accessible surface: 512.078	Positive charged surface: 261.175	Negative charged surface: 244.306	Volume: 273.5
Hydrophobic surface: 439.323	Hydrophilic surface: 72.755

Pharmacophoric Properties
Hydrogen bond donors: 1	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.