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


PUBCHEM-ZINC03639169

 MMsINC code: MMs03030714
Type: Neutral
Formula: C9H20NO2+
SMILES:   O(C(=O)C)CCCC[N+](C)(C)C
InChI:   InChI=1/C9H20NO2/c1-9(11)12-8-6-5-7-10(2,3)4/h5-8H2,1-4H3/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)=36.0722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.264 g/mol  logS: -0.17712  SlogP: 1.0359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726115  Sterimol/B1: 2.75779  Sterimol/B2: 3.574  Sterimol/B3: 3.57458
  Sterimol/B4: 3.65422  Sterimol/L: 14.4168 
 
 Surface and Volume Properties
  Accessible surface: 428.348  Positive charged surface: 360.45  Negative charged surface: 67.8978  Volume: 195.75
  Hydrophobic surface: 323.266  Hydrophilic surface: 105.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.