MMsINC Database Search


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

MMsINC code: MMs00059918

Type: Ionized
Formula: C₁₃H₁₈ClN₂O₂+

SMILES:

Clc1cc(ccc1)C(=O)NCC[NH+]1CCOCC1

InChI:

InChI=1/C13H17ClN2O2/c14-12-3-1-2-11(10-12)13(17)15-4-5-16-6-8-18-9-7-16/h1-3,10H,4-9H2,(H,15,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2512 kcal/mol

Physical Properties
Molecular Weight: 269.752 g/mol	logS: -2.43028	SlogP: -0.0151	Reactive groups: 0

Topological Properties
Globularity: 0.0499135	Sterimol/B1: 2.63785	Sterimol/B2: 2.85687	Sterimol/B3: 4.0102
Sterimol/B4: 5.934	Sterimol/L: 15.6247

Surface and Volume Properties
Accessible surface: 509.363	Positive charged surface: 340.704	Negative charged surface: 168.659	Volume: 255.375
Hydrophobic surface: 430.041	Hydrophilic surface: 79.322

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs00059917
ASINEX-ZINC00029711