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


ENAMINE-ZINC02454583

 MMsINC code: MMs01251178
Type: Neutral
Formula: C10H22N2O4+2
SMILES:   OC(=O)C[N+](CC[N+](CC(O)=O)(C)C)(C)C
InChI:   InChI=1/C10H20N2O4/c1-11(2,7-9(13)14)5-6-12(3,4)8-10(15)16/h5-8H2,1-4H3/p+2

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)=168.164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.296 g/mol  logS: 0.88276  SlogP: -0.6916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121655  Sterimol/B1: 2.17123  Sterimol/B2: 2.36983  Sterimol/B3: 4.07564
  Sterimol/B4: 4.77057  Sterimol/L: 15.0596 
 
 Surface and Volume Properties
  Accessible surface: 440.223  Positive charged surface: 366.131  Negative charged surface: 74.0916  Volume: 227.75
  Hydrophobic surface: 197.212  Hydrophilic surface: 243.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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.