MMsINC Database Search


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MMsINC code: MMs00023103

Type: Neutral
Formula: C₈H₆Cl₂O₂

SMILES:

Clc1cc(OCC(Cl)=O)ccc1

InChI:

InChI=1/C8H6Cl2O2/c9-6-2-1-3-7(4-6)12-5-8(10)11/h1-4H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0423 kcal/mol

Physical Properties
Molecular Weight: 205.04 g/mol	logS: -3.32214	SlogP: 2.7497	Reactive groups: 1

Topological Properties
Globularity: 0.0139186	Sterimol/B1: 2.37323	Sterimol/B2: 2.37687	Sterimol/B3: 2.89765
Sterimol/B4: 6.03406	Sterimol/L: 12.2848

Surface and Volume Properties
Accessible surface: 378.455	Positive charged surface: 127.192	Negative charged surface: 251.263	Volume: 168.125
Hydrophobic surface: 252.388	Hydrophilic surface: 126.067

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.