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


PUBCHEM-ZINC01851814

 MMsINC code: MMs02826058
Type: Neutral
Formula: C6H14NO+
SMILES:   OCC[N+]1(CC1)CC
InChI:   InChI=1/C6H14NO/c1-2-7(3-4-7)5-6-8/h8H,2-6H2,1H3/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)=44.1619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.184 g/mol  logS: 0.36844  SlogP: -0.171  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.389606  Sterimol/B1: 2.10993  Sterimol/B2: 3.06661  Sterimol/B3: 3.1419
  Sterimol/B4: 5.39197  Sterimol/L: 8.12389 
 
 Surface and Volume Properties
  Accessible surface: 306.243  Positive charged surface: 275.036  Negative charged surface: 31.2066  Volume: 134.875
  Hydrophobic surface: 231.247  Hydrophilic surface: 74.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:  
   

Ions/Tautomers related molecules: no related molecules available.