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MMsINC code: MMs02822238

Type: Neutral
Formula: C₁₁H₁₂Cl₃NO₂

SMILES:

Clc1ccc(cc1N(CCCl)CCCl)C(O)=O

InChI:

InChI=1/C11H12Cl3NO2/c12-3-5-15(6-4-13)10-7-8(11(16)17)1-2-9(10)14/h1-2,7H,3-6H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.018 kcal/mol

Physical Properties
Molecular Weight: 296.581 g/mol	logS: -3.54654	SlogP: 3.3222	Reactive groups: 1

Topological Properties
Globularity: 0.346212	Sterimol/B1: 3.76932	Sterimol/B2: 5.27614	Sterimol/B3: 5.63073
Sterimol/B4: 6.14071	Sterimol/L: 11.1284

Surface and Volume Properties
Accessible surface: 474.329	Positive charged surface: 201.143	Negative charged surface: 273.186	Volume: 245.5
Hydrophobic surface: 224.145	Hydrophilic surface: 250.184

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02822239
PUBCHEM-ZINC01842454