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MMsINC code: MMs02900415

Type: Ionized
Formula: C₁₂H₁₁BrNO₂-

SMILES:

Brc1cc2c([nH]cc2CCCC(=O)[O-])cc1

InChI:

InChI=1/C12H12BrNO2/c13-9-4-5-11-10(6-9)8(7-14-11)2-1-3-12(15)16/h4-7,14H,1-3H2,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.8515 kcal/mol

Physical Properties
Molecular Weight: 281.129 g/mol	logS: -3.14018	SlogP: 2.00297	Reactive groups: 0

Topological Properties
Globularity: 0.0720678	Sterimol/B1: 3.42475	Sterimol/B2: 3.56202	Sterimol/B3: 4.84741
Sterimol/B4: 5.64958	Sterimol/L: 13.7586

Surface and Volume Properties
Accessible surface: 463.667	Positive charged surface: 210.641	Negative charged surface: 248.316	Volume: 225
Hydrophobic surface: 318.539	Hydrophilic surface: 145.128

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	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:

MMs02900414
PUBCHEM-ZINC02555651