MMsINC Database Search


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

MMsINC code: MMs00843481

Type: Neutral
Formula: C₁₃H₁₅ClN₂O₂

SMILES:

Clc1ccccc1CN1C(CCC1=O)C(=O)NC

InChI:

InChI=1/C13H15ClN2O2/c1-15-13(18)11-6-7-12(17)16(11)8-9-4-2-3-5-10(9)14/h2-5,11H,6-8H2,1H3,(H,15,18)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4782 kcal/mol

Physical Properties
Molecular Weight: 266.728 g/mol	logS: -2.56441	SlogP: 1.8434	Reactive groups: 0

Topological Properties
Globularity: 0.138415	Sterimol/B1: 3.23949	Sterimol/B2: 3.25429	Sterimol/B3: 4.35184
Sterimol/B4: 5.89666	Sterimol/L: 13.7839

Surface and Volume Properties
Accessible surface: 467.014	Positive charged surface: 289.228	Negative charged surface: 177.786	Volume: 245.375
Hydrophobic surface: 391.225	Hydrophilic surface: 75.789

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.