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ACROSORGANICS-ZINC00156007

MMsINC code: MMs00005344

Type: Ionized
Formula: C₈H₆ClO₂-

SMILES:

Clc1ccccc1CC(=O)[O-]

InChI:

InChI=1/C8H7ClO2/c9-7-4-2-1-3-6(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)=30.3326 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: 0.0990023	Sterimol/B1: 2.46463	Sterimol/B2: 2.81324	Sterimol/B3: 3.21635
Sterimol/B4: 6.14634	Sterimol/L: 9.70001

Surface and Volume Properties
Accessible surface: 332.798	Positive charged surface: 131.945	Negative charged surface: 200.853	Volume: 147.375
Hydrophobic surface: 248.882	Hydrophilic surface: 83.916

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:

MMs00005343
ACROSORGANICS-ZINC00156007