MMsINC Database Search


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MMsINC code: MMs02235331

Type: Neutral
Formula: C₉H₉ClO

SMILES:

Clc1cccc(CC=C)c1O

InChI:

InChI=1/C9H9ClO/c1-2-4-7-5-3-6-8(10)9(7)11/h2-3,5-6,11H,1,4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5579 kcal/mol

Physical Properties
Molecular Weight: 168.623 g/mol	logS: -2.91538	SlogP: 2.77407	Reactive groups: 0

Topological Properties
Globularity: 0.112474	Sterimol/B1: 2.37659	Sterimol/B2: 3.49105	Sterimol/B3: 3.8022
Sterimol/B4: 4.39908	Sterimol/L: 10.7558

Surface and Volume Properties
Accessible surface: 357.535	Positive charged surface: 178.929	Negative charged surface: 178.606	Volume: 162.25
Hydrophobic surface: 273.611	Hydrophilic surface: 83.924

Pharmacophoric Properties
Hydrogen bond donors: 1	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.