MMsINC Database Search


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

MMsINC code: MMs00420355

Type: Neutral
Formula: C₁₃H₁₅ClN₂O₂

SMILES:

Clc1ccc(N2CC(CC2=O)C(=O)N(C)C)cc1

InChI:

InChI=1/C13H15ClN2O2/c1-15(2)13(18)9-7-12(17)16(8-9)11-5-3-10(14)4-6-11/h3-6,9H,7-8H2,1-2H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5192 kcal/mol

Physical Properties
Molecular Weight: 266.728 g/mol	logS: -2.06909	SlogP: 1.7811	Reactive groups: 0

Topological Properties
Globularity: 0.0346328	Sterimol/B1: 2.55436	Sterimol/B2: 2.85625	Sterimol/B3: 3.56023
Sterimol/B4: 5.22998	Sterimol/L: 16.159

Surface and Volume Properties
Accessible surface: 471.029	Positive charged surface: 289.4	Negative charged surface: 181.63	Volume: 245.625
Hydrophobic surface: 408.708	Hydrophilic surface: 62.321

Pharmacophoric Properties
Hydrogen bond donors: 0	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.