MMsINC Database Search


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MMsINC code: MMs00021588

Type: Neutral
Formula: C₈H₇Cl₃O

SMILES:

ClC(Cl)(Cl)C(O)c1ccccc1

InChI:

InChI=1/C8H7Cl3O/c9-8(10,11)7(12)6-4-2-1-3-5-6/h1-5,7,12H/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8179 kcal/mol

Physical Properties
Molecular Weight: 225.502 g/mol	logS: -3.56366	SlogP: 3.6056	Reactive groups: 0

Topological Properties
Globularity: 0.136418	Sterimol/B1: 3.29106	Sterimol/B2: 3.55476	Sterimol/B3: 3.5831
Sterimol/B4: 3.92054	Sterimol/L: 11.2993

Surface and Volume Properties
Accessible surface: 364.012	Positive charged surface: 115.367	Negative charged surface: 248.645	Volume: 178.625
Hydrophobic surface: 176.07	Hydrophilic surface: 187.942

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.