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MMsINC code: MMs00835041

Type: Ionized
Formula: C₉H₇BrNO₃-

SMILES:

Brc1ccc(cc1)C(=O)NCC(=O)[O-]

InChI:

InChI=1/C9H8BrNO3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5465 kcal/mol

Physical Properties
Molecular Weight: 257.063 g/mol	logS: -2.87769	SlogP: -0.0712	Reactive groups: 0

Topological Properties
Globularity: 0.0206476	Sterimol/B1: 2.32399	Sterimol/B2: 2.54656	Sterimol/B3: 2.68756
Sterimol/B4: 5.26347	Sterimol/L: 14.3454

Surface and Volume Properties
Accessible surface: 410.568	Positive charged surface: 160.15	Negative charged surface: 250.417	Volume: 189.75
Hydrophobic surface: 272.307	Hydrophilic surface: 138.261

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00835040
CHEMDIV-ZINC00162547