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MMsINC code: MMs02639574

Type: Ionized
Formula: C₁₄H₉BrNO₃-

SMILES:

Brc1ccc(cc1)C(=O)Nc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C14H10BrNO3/c15-11-5-1-9(2-6-11)13(17)16-12-7-3-10(4-8-12)14(18)19/h1-8H,(H,16,17)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7162 kcal/mol

Physical Properties
Molecular Weight: 319.134 g/mol	logS: -4.67511	SlogP: 2.0649	Reactive groups: 0

Topological Properties
Globularity: 0.018552	Sterimol/B1: 2.3676	Sterimol/B2: 2.65272	Sterimol/B3: 2.89913
Sterimol/B4: 4.79666	Sterimol/L: 17.162

Surface and Volume Properties
Accessible surface: 494.98	Positive charged surface: 185.35	Negative charged surface: 309.63	Volume: 253.5
Hydrophobic surface: 366.454	Hydrophilic surface: 128.526

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

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Parent related molecule:

MMs02639573
PUBCHEM-ZINC00207784