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


PUBCHEM-ZINC02008299

 MMsINC code: MMs02847619
Type: Neutral
Formula: C7H14NO2+
SMILES:   O(C(=O)C)CC[N+]1(CC1)C
InChI:   InChI=1/C7H14NO2/c1-7(9)10-6-5-8(2)3-4-8/h3-6H2,1-2H3/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)=42.0418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.194 g/mol  logS: 0.07758  SlogP: 0.0097  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.179042  Sterimol/B1: 2.65849  Sterimol/B2: 3.09698  Sterimol/B3: 3.58037
  Sterimol/B4: 4.32764  Sterimol/L: 10.646 
 
 Surface and Volume Properties
  Accessible surface: 351.762  Positive charged surface: 296.835  Negative charged surface: 54.9267  Volume: 155.875
  Hydrophobic surface: 283.328  Hydrophilic surface: 68.434
 
 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.