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


NCID-ZINC01733921

 MMsINC code: MMs02356289
Type: Neutral
Formula: C7H18NO+
SMILES:   OCC[N+](CC)(CC)C
InChI:   InChI=1/C7H18NO/c1-4-8(3,5-2)6-7-9/h9H,4-7H2,1-3H3/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)=65.0321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.227 g/mol  logS: 0.19007  SlogP: 0.4651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.353111  Sterimol/B1: 2.13123  Sterimol/B2: 2.62309  Sterimol/B3: 4.02809
  Sterimol/B4: 5.64662  Sterimol/L: 9.37426 
 
 Surface and Volume Properties
  Accessible surface: 323.855  Positive charged surface: 274.884  Negative charged surface: 48.9716  Volume: 154
  Hydrophobic surface: 215.111  Hydrophilic surface: 108.744
 
 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.