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


ENAMINE-ZINC02627490

 MMsINC code: MMs01259838
Type: Neutral
Formula: C13H16N2O7
SMILES:   O1C(CN(CC1C)C(=O)COC(=O)c1oc([N+](=O)[O-])cc1)C
InChI:   InChI=1/C13H16N2O7/c1-8-5-14(6-9(2)21-8)11(16)7-20-13(17)10-3-4-12(22-10)15(18)19/h3-4,8-9H,5-7H2,1-2H3/t8-,9-/m0/s1

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)=92.219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.278 g/mol  logS: -3.63215  SlogP: 0.9804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448596  Sterimol/B1: 2.20374  Sterimol/B2: 2.81162  Sterimol/B3: 4.91386
  Sterimol/B4: 6.25427  Sterimol/L: 16.5303 
 
 Surface and Volume Properties
  Accessible surface: 544.951  Positive charged surface: 309.671  Negative charged surface: 235.28  Volume: 269
  Hydrophobic surface: 303.487  Hydrophilic surface: 241.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.