MMsINC Database Search


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

MMsINC code: MMs00061733

Type: Ionized
Formula: C₁₃H₂₀NO₃+

SMILES:

O1CC[NH+](CC1)CCOc1ccccc1OC

InChI:

InChI=1/C13H19NO3/c1-15-12-4-2-3-5-13(12)17-11-8-14-6-9-16-10-7-14/h2-5H,6-11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9857 kcal/mol

Physical Properties
Molecular Weight: 238.307 g/mol	logS: -1.65062	SlogP: -0.0109	Reactive groups: 0

Topological Properties
Globularity: 0.202834	Sterimol/B1: 2.11925	Sterimol/B2: 2.1298	Sterimol/B3: 5.55078
Sterimol/B4: 7.406	Sterimol/L: 12.2329

Surface and Volume Properties
Accessible surface: 438.739	Positive charged surface: 354.974	Negative charged surface: 83.7643	Volume: 246.125
Hydrophobic surface: 396.42	Hydrophilic surface: 42.319

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00061732
ASINEX-ZINC00036706