MMsINC Database Search


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MMsINC code: MMs00004662

Type: Neutral
Formula: C₈H₆Cl₂O

SMILES:

Clc1cc(ccc1Cl)C(=O)C

InChI:

InChI=1/C8H6Cl2O/c1-5(11)6-2-3-7(9)8(10)4-6/h2-4H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7976 kcal/mol

Physical Properties
Molecular Weight: 189.041 g/mol	logS: -3.16573	SlogP: 3.196	Reactive groups: 0

Topological Properties
Globularity: 0.0188613	Sterimol/B1: 2.37478	Sterimol/B2: 2.37533	Sterimol/B3: 4.29709
Sterimol/B4: 4.59135	Sterimol/L: 11.3782

Surface and Volume Properties
Accessible surface: 347.879	Positive charged surface: 123.363	Negative charged surface: 224.515	Volume: 159.625
Hydrophobic surface: 307.693	Hydrophilic surface: 40.186

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.