MMsINC Database Search


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MMsINC code: MMs02366607

Type: Neutral
Formula: C₁₁H₅Cl₃O₂

SMILES:

Clc1cc(Cl)c(Cl)cc1C(=O)c1occc1

InChI:

InChI=1/C11H5Cl3O2/c12-7-5-9(14)8(13)4-6(7)11(15)10-2-1-3-16-10/h1-5H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1928 kcal/mol

Physical Properties
Molecular Weight: 275.518 g/mol	logS: -5.41213	SlogP: 4.4708	Reactive groups: 0

Topological Properties
Globularity: 0.0007371	Sterimol/B1: 2.097	Sterimol/B2: 2.23491	Sterimol/B3: 4.99736
Sterimol/B4: 5.32782	Sterimol/L: 13.3125

Surface and Volume Properties
Accessible surface: 429.608	Positive charged surface: 126.024	Negative charged surface: 303.584	Volume: 213.125
Hydrophobic surface: 400.822	Hydrophilic surface: 28.786

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.