MMsINC Database Search


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

MMsINC code: MMs00919745

Type: Neutral
Formula: C₁₃H₁₃ClN₂O₂

SMILES:

Clc1ccc(cc1)-c1onc(c1)C(=O)NC(C)C

InChI:

InChI=1/C13H13ClN2O2/c1-8(2)15-13(17)11-7-12(18-16-11)9-3-5-10(14)6-4-9/h3-8H,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6498 kcal/mol

Physical Properties
Molecular Weight: 264.712 g/mol	logS: -4.11417	SlogP: 3.1332	Reactive groups: 0

Topological Properties
Globularity: 0.0249443	Sterimol/B1: 2.44609	Sterimol/B2: 2.90153	Sterimol/B3: 4.02597
Sterimol/B4: 4.54757	Sterimol/L: 17.4

Surface and Volume Properties
Accessible surface: 497.717	Positive charged surface: 249.235	Negative charged surface: 248.482	Volume: 242.875
Hydrophobic surface: 379.059	Hydrophilic surface: 118.658

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.