MMsINC Database Search


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MMsINC code: MMs00020589

Type: Neutral
Formula: C₈H₆Cl₂O₂

SMILES:

Clc1cc(ccc1Cl)C(OC)=O

InChI:

InChI=1/C8H6Cl2O2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7293 kcal/mol

Physical Properties
Molecular Weight: 205.04 g/mol	logS: -3.23519	SlogP: 2.78	Reactive groups: 0

Topological Properties
Globularity: 0.0125428	Sterimol/B1: 2.37444	Sterimol/B2: 2.37556	Sterimol/B3: 4.11747
Sterimol/B4: 4.62268	Sterimol/L: 12.2708

Surface and Volume Properties
Accessible surface: 376.262	Positive charged surface: 173.343	Negative charged surface: 202.919	Volume: 168.625
Hydrophobic surface: 334.683	Hydrophilic surface: 41.579

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.