MMsINC Database Search


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MMsINC code: MMs02361816

Type: Neutral
Formula: C₉H₉ClO₂

SMILES:

Clc1cc(OCC(=O)C)ccc1

InChI:

InChI=1/C9H9ClO2/c1-7(11)6-12-9-4-2-3-8(10)5-9/h2-5H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8212 kcal/mol

Physical Properties
Molecular Weight: 184.622 g/mol	logS: -2.50826	SlogP: 2.3078	Reactive groups: 1

Topological Properties
Globularity: 0.0178862	Sterimol/B1: 2.37508	Sterimol/B2: 2.37528	Sterimol/B3: 4.18969
Sterimol/B4: 4.81547	Sterimol/L: 12.4021

Surface and Volume Properties
Accessible surface: 380.114	Positive charged surface: 183.009	Negative charged surface: 197.105	Volume: 168.625
Hydrophobic surface: 332.056	Hydrophilic surface: 48.058

Pharmacophoric Properties
Hydrogen bond donors: 0	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.