MMsINC Database Search


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

MMsINC code: MMs00821995

Type: Ionized
Formula: C₁₃H₁₉N₂O₃+

SMILES:

O(CC[NH+]1CCCCC1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H18N2O3/c16-15(17)12-4-6-13(7-5-12)18-11-10-14-8-2-1-3-9-14/h4-7H,1-3,8-11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5281 kcal/mol

Physical Properties
Molecular Weight: 251.306 g/mol	logS: -2.85314	SlogP: 1.0424	Reactive groups: 0

Topological Properties
Globularity: 0.0894245	Sterimol/B1: 2.48168	Sterimol/B2: 3.55269	Sterimol/B3: 4.19188
Sterimol/B4: 5.16662	Sterimol/L: 15.4777

Surface and Volume Properties
Accessible surface: 499.451	Positive charged surface: 334.285	Negative charged surface: 165.166	Volume: 248.125
Hydrophobic surface: 395.311	Hydrophilic surface: 104.14

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00821994
CHEMBRIDGE-ZINC04989706