MMsINC Database Search


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MMsINC code: MMs02314652

Type: Neutral
Formula: C₈H₅Cl₃O₂

SMILES:

Clc1cc(Cl)c(Cl)cc1OC(=O)C

InChI:

InChI=1/C8H5Cl3O2/c1-4(12)13-8-3-6(10)5(9)2-7(8)11/h2-3H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7753 kcal/mol

Physical Properties
Molecular Weight: 239.485 g/mol	logS: -3.94127	SlogP: 3.5721	Reactive groups: 0

Topological Properties
Globularity: 0.0433815	Sterimol/B1: 2.61881	Sterimol/B2: 3.09614	Sterimol/B3: 4.49694
Sterimol/B4: 4.89787	Sterimol/L: 12.1135

Surface and Volume Properties
Accessible surface: 394.024	Positive charged surface: 123.68	Negative charged surface: 270.344	Volume: 179.875
Hydrophobic surface: 355.904	Hydrophilic surface: 38.12

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.