MMsINC Database Search


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MMsINC code: MMs00025617

Type: Neutral
Formula: C₁₉H₁₃Cl₃O

SMILES:

Clc1ccc(cc1)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1

InChI:

InChI=1/C19H13Cl3O/c20-16-7-1-13(2-8-16)19(23,14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,23H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.778 kcal/mol

Physical Properties
Molecular Weight: 363.671 g/mol	logS: -6.89457	SlogP: 6.2425	Reactive groups: 0

Topological Properties
Globularity: 0.391762	Sterimol/B1: 2.98857	Sterimol/B2: 4.99223	Sterimol/B3: 5.17476
Sterimol/B4: 8.40098	Sterimol/L: 13.5479

Surface and Volume Properties
Accessible surface: 563.533	Positive charged surface: 200.312	Negative charged surface: 363.221	Volume: 314
Hydrophobic surface: 542.161	Hydrophilic surface: 21.372

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

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Ions/Tautomers related molecules: no related molecules available.