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ACROSORGANICS-ZINC00404330

MMsINC code: MMs00007696

Type: Ionized
Formula: C₈H₆ClO₂-

SMILES:

Clc1cc(ccc1)CC(=O)[O-]

InChI:

InChI=1/C8H7ClO2/c9-7-3-1-2-6(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)=27.5102 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 169.587 g/mol	logS: -2.41049	SlogP: 0.63237	Reactive groups: 0

Topological Properties
Globularity: 0.0984171	Sterimol/B1: 2.4567	Sterimol/B2: 2.74004	Sterimol/B3: 2.98234
Sterimol/B4: 5.88887	Sterimol/L: 9.72875

Surface and Volume Properties
Accessible surface: 335.025	Positive charged surface: 128.06	Negative charged surface: 206.965	Volume: 147.75
Hydrophobic surface: 249.052	Hydrophilic surface: 85.973

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:

MMs00007695
ACROSORGANICS-ZINC00404330