MMsINC Database Search


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MMsINC code: MMs00283094

Type: Ionized
Formula: C₁₄H₉BrNO₂-

SMILES:

Brc1cc2c3c([nH]c2cc1)cc(cc3)CC(=O)[O-]

InChI:

InChI=1/C14H10BrNO2/c15-9-2-4-12-11(7-9)10-3-1-8(6-14(17)18)5-13(10)16-12/h1-5,7,16H,6H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6416 kcal/mol

Physical Properties
Molecular Weight: 303.135 g/mol	logS: -4.90317	SlogP: 2.37597	Reactive groups: 0

Topological Properties
Globularity: 0.0278364	Sterimol/B1: 2.30684	Sterimol/B2: 2.79499	Sterimol/B3: 3.57429
Sterimol/B4: 5.4382	Sterimol/L: 14.5185

Surface and Volume Properties
Accessible surface: 469.857	Positive charged surface: 178.308	Negative charged surface: 280.354	Volume: 240.125
Hydrophobic surface: 360.034	Hydrophilic surface: 109.823

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:

MMs00283093
ASINEX-ZINC02999722