MMsINC Database Search


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MMsINC code: MMs02196961

Type: Neutral
Formula: C₈H₇Cl₃O

SMILES:

Clc1cc(Cl)c(Cl)cc1OCC

InChI:

InChI=1/C8H7Cl3O/c1-2-12-8-4-6(10)5(9)3-7(8)11/h3-4H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4289 kcal/mol

Physical Properties
Molecular Weight: 225.502 g/mol	logS: -3.96534	SlogP: 4.0455	Reactive groups: 0

Topological Properties
Globularity: 0.0250509	Sterimol/B1: 2.37585	Sterimol/B2: 2.37673	Sterimol/B3: 4.98146
Sterimol/B4: 5.07134	Sterimol/L: 12.2949

Surface and Volume Properties
Accessible surface: 390.092	Positive charged surface: 148.413	Negative charged surface: 241.679	Volume: 180.875
Hydrophobic surface: 364.844	Hydrophilic surface: 25.248

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.