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MMsINC code: MMs01346736

Type: Neutral
Formula: C₁₈H₂₁Cl₂NO₃

SMILES:

Clc1cccc(Cl)c1CC(OCC(=O)NCCC=1CCCCC=1)=O

InChI:

InChI=1/C18H21Cl2NO3/c19-15-7-4-8-16(20)14(15)11-18(23)24-12-17(22)21-10-9-13-5-2-1-3-6-13/h4-5,7-8H,1-3,6,9-12H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2811 kcal/mol

Physical Properties
Molecular Weight: 370.276 g/mol	logS: -5.43658	SlogP: 4.08577	Reactive groups: 1

Topological Properties
Globularity: 0.0276275	Sterimol/B1: 2.69707	Sterimol/B2: 4.11378	Sterimol/B3: 4.59769
Sterimol/B4: 4.86203	Sterimol/L: 20.9572

Surface and Volume Properties
Accessible surface: 651.965	Positive charged surface: 377.743	Negative charged surface: 274.222	Volume: 338.5
Hydrophobic surface: 557.648	Hydrophilic surface: 94.317

Pharmacophoric Properties
Hydrogen bond donors: 1	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.