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


PUBCHEM-ZINC01998025

 MMsINC code: MMs02840581
Type: Neutral
Formula: C6H14NO2+
SMILES:   OCC[N+]1(CC1)CCO
InChI:   InChI=1/C6H14NO2/c8-5-3-7(1-2-7)4-6-9/h8-9H,1-6H2/q+1

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)=61.4067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.183 g/mol  logS: 0.89819  SlogP: -1.1986  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.309793  Sterimol/B1: 2.33289  Sterimol/B2: 2.94751  Sterimol/B3: 3.61382
  Sterimol/B4: 5.28789  Sterimol/L: 9.37791 
 
 Surface and Volume Properties
  Accessible surface: 319.365  Positive charged surface: 299.04  Negative charged surface: 20.3253  Volume: 139.125
  Hydrophobic surface: 222.279  Hydrophilic surface: 97.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:  
   

Ions/Tautomers related molecules: no related molecules available.