MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03040655

Type: Neutral
Formula: C₁₁H₁₃Cl₂NO₂

SMILES:

Clc1cccc(Cl)c1CC(N)C(OCC)=O

InChI:

InChI=1/C11H13Cl2NO2/c1-2-16-11(15)10(14)6-7-8(12)4-3-5-9(7)13/h3-5,10H,2,6,14H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.659 kcal/mol

Physical Properties
Molecular Weight: 262.136 g/mol	logS: -3.31523	SlogP: 2.42627	Reactive groups: 0

Topological Properties
Globularity: 0.0457326	Sterimol/B1: 2.92961	Sterimol/B2: 3.12302	Sterimol/B3: 3.62254
Sterimol/B4: 5.55796	Sterimol/L: 14.3155

Surface and Volume Properties
Accessible surface: 453.275	Positive charged surface: 229.758	Negative charged surface: 223.517	Volume: 230.625
Hydrophobic surface: 360.888	Hydrophilic surface: 92.387

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.