MMsINC Database Search


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MMsINC code: MMs00007632

Type: Neutral
Formula: C₈H₉ClO

SMILES:

Clc1cc(C)c(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2134 kcal/mol

Physical Properties
Molecular Weight: 156.612 g/mol	logS: -2.33002	SlogP: 2.65702	Reactive groups: 0

Topological Properties
Globularity: 0.0416332	Sterimol/B1: 1.969	Sterimol/B2: 2.38109	Sterimol/B3: 2.51206
Sterimol/B4: 6.83987	Sterimol/L: 10.7152

Surface and Volume Properties
Accessible surface: 340.706	Positive charged surface: 197.348	Negative charged surface: 143.358	Volume: 150.375
Hydrophobic surface: 337.125	Hydrophilic surface: 3.581

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.