logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NCID-ZINC01872280

 MMsINC code: MMs02376747
Type: Neutral
Formula: C11H14N2O2
SMILES:   O=C(N1CCCCC1)c1[nH+]cccc1[O-]
InChI:   InChI=1/C11H14N2O2/c14-9-5-4-6-12-10(9)11(15)13-7-2-1-3-8-13/h4-6,14H,1-3,7-8H2

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=48.4918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.245 g/mol  logS: -0.94806  SlogP: 1.2706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177708  Sterimol/B1: 3.57982  Sterimol/B2: 3.62729  Sterimol/B3: 4.76967
  Sterimol/B4: 4.80615  Sterimol/L: 12.0535 
 
 Surface and Volume Properties
  Accessible surface: 405.301  Positive charged surface: 278.193  Negative charged surface: 127.108  Volume: 197.625
  Hydrophobic surface: 300.34  Hydrophilic surface: 104.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 1  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:  
   

Ions/Tautomers related molecules: no related molecules available.