MMsINC Database Search


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MMsINC code: MMs00601005

Type: Neutral
Formula: C₁₄H₁₁Cl₃O₂

SMILES:

ClC(Cl)(Cl)C(c1ccc(O)cc1)c1ccc(O)cc1

InChI:

InChI=1/C14H11Cl3O2/c15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10/h1-8,13,18-19H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.666 kcal/mol

Physical Properties
Molecular Weight: 317.599 g/mol	logS: -4.74623	SlogP: 5.0198	Reactive groups: 0

Topological Properties
Globularity: 0.183276	Sterimol/B1: 2.43192	Sterimol/B2: 4.05732	Sterimol/B3: 5.14462
Sterimol/B4: 5.28467	Sterimol/L: 13.2735

Surface and Volume Properties
Accessible surface: 477.228	Positive charged surface: 208.411	Negative charged surface: 268.817	Volume: 258.625
Hydrophobic surface: 236.429	Hydrophilic surface: 240.799

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.