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


ENAMINE-ZINC05505736

 MMsINC code: MMs01617764
Type: Neutral
Formula: C12H14N2O7
SMILES:   O1CCCC1CNC(=O)COC(=O)c1oc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H14N2O7/c15-10(13-6-8-2-1-5-19-8)7-20-12(16)9-3-4-11(21-9)14(17)18/h3-4,8H,1-2,5-7H2,(H,13,15)/t8-/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)=71.3278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.251 g/mol  logS: -3.48726  SlogP: 0.6398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017986  Sterimol/B1: 2.81773  Sterimol/B2: 2.9829  Sterimol/B3: 3.31088
  Sterimol/B4: 6.30636  Sterimol/L: 18.5265 
 
 Surface and Volume Properties
  Accessible surface: 547.222  Positive charged surface: 325.206  Negative charged surface: 222.016  Volume: 252.125
  Hydrophobic surface: 326.201  Hydrophilic surface: 221.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.