MMsINC Database Search


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MMsINC code: MMs00001142

Type: Ionized
Formula: C₉H₅BrNO₂-

SMILES:

Brc1cc2[nH]c(cc2cc1)C(=O)[O-]

InChI:

InChI=1/C9H6BrNO2/c10-6-2-1-5-3-8(9(12)13)11-7(5)4-6/h1-4,11H,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.619 kcal/mol

Physical Properties
Molecular Weight: 239.048 g/mol	logS: -3.14794	SlogP: 1.2939	Reactive groups: 0

Topological Properties
Globularity: 6.53613e-09	Sterimol/B1: 2.16585	Sterimol/B2: 2.16615	Sterimol/B3: 2.57095
Sterimol/B4: 5.4042	Sterimol/L: 12.3146

Surface and Volume Properties
Accessible surface: 371.503	Positive charged surface: 122.396	Negative charged surface: 243.284	Volume: 175.125
Hydrophobic surface: 252.898	Hydrophilic surface: 118.605

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:

MMs00001141
ACDBLOCKS-ZINC02582710