MMsINC Database Search


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MMsINC code: MMs02224411

Type: Neutral
Formula: C₈H₇Cl₃O₂

SMILES:

Clc1cc(Cl)c(Cl)cc1OCCO

InChI:

InChI=1/C8H7Cl3O2/c9-5-3-7(11)8(4-6(5)10)13-2-1-12/h3-4,12H,1-2H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6451 kcal/mol

Physical Properties
Molecular Weight: 241.501 g/mol	logS: -3.43559	SlogP: 3.0179	Reactive groups: 0

Topological Properties
Globularity: 0.0336411	Sterimol/B1: 2.60187	Sterimol/B2: 2.71476	Sterimol/B3: 3.89756
Sterimol/B4: 6.03625	Sterimol/L: 12.6922

Surface and Volume Properties
Accessible surface: 408.331	Positive charged surface: 172.359	Negative charged surface: 235.972	Volume: 185.75
Hydrophobic surface: 355.618	Hydrophilic surface: 52.713

Pharmacophoric Properties
Hydrogen bond donors: 1	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.