MMsINC Database Search


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

MMsINC code: MMs00059993

Type: Neutral
Formula: C₁₃H₁₃ClN₂O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)NCC

InChI:

InChI=1/C13H13ClN2O2/c1-3-15-13(17)11-8(2)18-16-12(11)9-6-4-5-7-10(9)14/h4-7H,3H2,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8674 kcal/mol

Physical Properties
Molecular Weight: 264.712 g/mol	logS: -3.94743	SlogP: 3.05312	Reactive groups: 0

Topological Properties
Globularity: 0.173113	Sterimol/B1: 2.43537	Sterimol/B2: 3.57079	Sterimol/B3: 4.56063
Sterimol/B4: 8.3826	Sterimol/L: 11.2802

Surface and Volume Properties
Accessible surface: 479.304	Positive charged surface: 249.796	Negative charged surface: 229.508	Volume: 241.125
Hydrophobic surface: 406.558	Hydrophilic surface: 72.746

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.