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MMsINC code: MMs01073203

Type: Tautomer
Formula: C₁₅H₁₂BrNO₂

SMILES:

Brc1ccc(NC(=O)CC(=O)c2ccccc2)cc1

InChI:

InChI=1/C15H12BrNO2/c16-12-6-8-13(9-7-12)17-15(19)10-14(18)11-4-2-1-3-5-11/h1-9H,10H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0382 kcal/mol

Physical Properties
Molecular Weight: 318.17 g/mol	logS: -4.65853	SlogP: 3.6606	Reactive groups: 0

Topological Properties
Globularity: 0.0125662	Sterimol/B1: 2.53338	Sterimol/B2: 2.70983	Sterimol/B3: 3.61339
Sterimol/B4: 4.00287	Sterimol/L: 17.9897

Surface and Volume Properties
Accessible surface: 517.881	Positive charged surface: 239.912	Negative charged surface: 277.969	Volume: 262.75
Hydrophobic surface: 445.192	Hydrophilic surface: 72.689

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

search links for this molecule:

Parent related molecule:

MMs01073201
CHEMSTAR-ZINC00143152