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ACROSORGANICS-ZINC00167159

MMsINC code: MMs00006411

Type: Ionized
Formula: C₈H₆BrO₂-

SMILES:

Brc1ccc(cc1)CC(=O)[O-]

InChI:

InChI=1/C8H7BrO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.027 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 214.038 g/mol	logS: -2.76659	SlogP: 0.74147	Reactive groups: 0

Topological Properties
Globularity: 0.0940429	Sterimol/B1: 2.43354	Sterimol/B2: 2.44547	Sterimol/B3: 3.23241
Sterimol/B4: 4.85132	Sterimol/L: 11.1248

Surface and Volume Properties
Accessible surface: 351.804	Positive charged surface: 124.329	Negative charged surface: 227.474	Volume: 160.375
Hydrophobic surface: 265.664	Hydrophilic surface: 86.14

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs00006410
ACROSORGANICS-ZINC00167159