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ACROSORGANICS-ZINC00156863

MMsINC code: MMs00005494

Type: Neutral
Formula: C₇H₅ClO₂

SMILES:

Clc1cc(ccc1)C(O)=O

InChI:

InChI=1/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.2913 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 156.568 g/mol	logS: -2.08857	SlogP: 2.0382	Reactive groups: 0

Topological Properties
Globularity: 2.29648e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09881	Sterimol/B3: 2.57316
Sterimol/B4: 6.00062	Sterimol/L: 9.82428

Surface and Volume Properties
Accessible surface: 311.326	Positive charged surface: 129.123	Negative charged surface: 182.202	Volume: 133.625
Hydrophobic surface: 217.161	Hydrophilic surface: 94.165

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00005495
ACROSORGANICS-ZINC00156863