MMsINC Database Search


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MMsINC code: MMs00048905

Type: Neutral
Formula: C₈H₇ClO₂

SMILES:

Clc1cc(ccc1O)C(=O)C

InChI:

InChI=1/C8H7ClO2/c1-5(10)6-2-3-8(11)7(9)4-6/h2-4,11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7442 kcal/mol

Physical Properties
Molecular Weight: 170.595 g/mol	logS: -2.06949	SlogP: 2.2482	Reactive groups: 0

Topological Properties
Globularity: 0.0224088	Sterimol/B1: 2.03702	Sterimol/B2: 2.5063	Sterimol/B3: 4.39406
Sterimol/B4: 4.44699	Sterimol/L: 10.6314

Surface and Volume Properties
Accessible surface: 338.53	Positive charged surface: 156.868	Negative charged surface: 181.662	Volume: 149.625
Hydrophobic surface: 251.612	Hydrophilic surface: 86.918

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.