MMsINC Database Search


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MMsINC code: MMs02324832

Type: Neutral
Formula: C₈H₉ClO

SMILES:

Clc1ccccc1OCC

InChI:

InChI=1/C8H9ClO/c1-2-10-8-6-4-3-5-7(8)9/h3-6H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1646 kcal/mol

Physical Properties
Molecular Weight: 156.612 g/mol	logS: -2.49676	SlogP: 2.7387	Reactive groups: 0

Topological Properties
Globularity: 0.0263943	Sterimol/B1: 2.37594	Sterimol/B2: 2.37677	Sterimol/B3: 4.0801
Sterimol/B4: 4.8404	Sterimol/L: 11.0978

Surface and Volume Properties
Accessible surface: 348.271	Positive charged surface: 187.49	Negative charged surface: 160.781	Volume: 152.625
Hydrophobic surface: 322.94	Hydrophilic surface: 25.331

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.