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


ENAMINE-ZINC00074721

 MMsINC code: MMs01223166
Type: Neutral
Formula: C12H15NO6
SMILES:   O1CCOCCOc2c(OCC1)cc([N+](=O)[O-])cc2
InChI:   InChI=1/C12H15NO6/c14-13(15)10-1-2-11-12(9-10)19-8-6-17-4-3-16-5-7-18-11/h1-2,9H,3-8H2

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)=157.564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.253 g/mol  logS: -2.70999  SlogP: 1.3992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721532  Sterimol/B1: 2.65791  Sterimol/B2: 3.30331  Sterimol/B3: 3.51104
  Sterimol/B4: 5.93712  Sterimol/L: 13.4873 
 
 Surface and Volume Properties
  Accessible surface: 450.55  Positive charged surface: 294.04  Negative charged surface: 156.509  Volume: 231.25
  Hydrophobic surface: 337.196  Hydrophilic surface: 113.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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.