MMsINC Database Search


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MMsINC code: MMs00023734

Type: Neutral
Formula: C₈H₉ClO₂

SMILES:

Clc1ccccc1OCCO

InChI:

InChI=1/C8H9ClO2/c9-7-3-1-2-4-8(7)11-6-5-10/h1-4,10H,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2442 kcal/mol

Physical Properties
Molecular Weight: 172.611 g/mol	logS: -1.96701	SlogP: 1.7111	Reactive groups: 0

Topological Properties
Globularity: 0.0351778	Sterimol/B1: 2.50483	Sterimol/B2: 2.6058	Sterimol/B3: 2.70917
Sterimol/B4: 6.3045	Sterimol/L: 11.4502

Surface and Volume Properties
Accessible surface: 364.694	Positive charged surface: 207.4	Negative charged surface: 157.294	Volume: 156.5
Hydrophobic surface: 310.293	Hydrophilic surface: 54.401

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.