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MMsINC code: MMs00000943

Type: Neutral
Formula: C₁₁H₁₃Cl₂NO₂

SMILES:

Clc1c(cccc1Cl)C(N)CC(OCC)=O

InChI:

InChI=1/C11H13Cl2NO2/c1-2-16-10(15)6-9(14)7-4-3-5-8(12)11(7)13/h3-5,9H,2,6,14H2,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3516 kcal/mol

Physical Properties
Molecular Weight: 262.136 g/mol	logS: -3.13568	SlogP: 3.0419	Reactive groups: 1

Topological Properties
Globularity: 0.0711268	Sterimol/B1: 2.41667	Sterimol/B2: 4.19833	Sterimol/B3: 4.35592
Sterimol/B4: 4.56348	Sterimol/L: 14.7608

Surface and Volume Properties
Accessible surface: 466.136	Positive charged surface: 246.127	Negative charged surface: 220.009	Volume: 229.25
Hydrophobic surface: 363.126	Hydrophilic surface: 103.01

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.