MMsINC Database Search


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MMsINC code: MMs00087953

Type: Neutral
Formula: C₁₄H₉Cl₃O₂

SMILES:

Clc1cc(Cl)ccc1OCC(=O)c1ccc(Cl)cc1

InChI:

InChI=1/C14H9Cl3O2/c15-10-3-1-9(2-4-10)13(18)8-19-14-6-5-11(16)7-12(14)17/h1-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3777 kcal/mol

Physical Properties
Molecular Weight: 315.583 g/mol	logS: -5.73738	SlogP: 4.9085	Reactive groups: 0

Topological Properties
Globularity: 0.00402946	Sterimol/B1: 2.373	Sterimol/B2: 2.37609	Sterimol/B3: 3.78019
Sterimol/B4: 5.33281	Sterimol/L: 17.1064

Surface and Volume Properties
Accessible surface: 513.136	Positive charged surface: 173.226	Negative charged surface: 339.909	Volume: 260.75
Hydrophobic surface: 476.266	Hydrophilic surface: 36.87

Pharmacophoric Properties
Hydrogen bond donors: 0	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.