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MMsINC code: MMs00684869

Type: Neutral
Formula: C₁₂H₁₂Cl₃NO₃

SMILES:

Clc1cc(Cl)c(Cl)cc1OCC(=O)N1CCOCC1

InChI:

InChI=1/C12H12Cl3NO3/c13-8-5-10(15)11(6-9(8)14)19-7-12(17)16-1-3-18-4-2-16/h5-6H,1-4,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7807 kcal/mol

Physical Properties
Molecular Weight: 324.591 g/mol	logS: -3.99619	SlogP: 2.8844	Reactive groups: 0

Topological Properties
Globularity: 0.0337922	Sterimol/B1: 2.92861	Sterimol/B2: 3.14334	Sterimol/B3: 4.31748
Sterimol/B4: 5.95515	Sterimol/L: 15.681

Surface and Volume Properties
Accessible surface: 510.482	Positive charged surface: 255.305	Negative charged surface: 255.177	Volume: 261.375
Hydrophobic surface: 458.672	Hydrophilic surface: 51.81

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.