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ACROSORGANICS-ZINC02507916

MMsINC code: MMs00013702

Type: Neutral
Formula: C₇H₅ClO₃

SMILES:

Clc1cc(O)ccc1C(O)=O

InChI:

InChI=1/C7H5ClO3/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3,9H,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2788 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 172.567 g/mol	logS: -1.72662	SlogP: 1.7438	Reactive groups: 0

Topological Properties
Globularity: 0.00757396	Sterimol/B1: 2.12231	Sterimol/B2: 2.1878	Sterimol/B3: 2.45642
Sterimol/B4: 6.12057	Sterimol/L: 10.3837

Surface and Volume Properties
Accessible surface: 321.281	Positive charged surface: 154.484	Negative charged surface: 166.798	Volume: 136.75
Hydrophobic surface: 183.328	Hydrophilic surface: 137.953

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00013703
ACROSORGANICS-ZINC02507916