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


ENAMINE-ZINC03382120

 MMsINC code: MMs01407595
Type: Neutral
Formula: C11H14N2O4
SMILES:   O(CC(=O)NC(C)C)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C11H14N2O4/c1-8(2)12-11(14)7-17-10-6-4-3-5-9(10)13(15)16/h3-6,8H,7H2,1-2H3,(H,12,14)

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)=66.5134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.243 g/mol  logS: -3.05248  SlogP: 1.4982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374527  Sterimol/B1: 2.46236  Sterimol/B2: 3.61987  Sterimol/B3: 4.07673
  Sterimol/B4: 5.65867  Sterimol/L: 14.6616 
 
 Surface and Volume Properties
  Accessible surface: 463.5  Positive charged surface: 266.339  Negative charged surface: 197.161  Volume: 218.625
  Hydrophobic surface: 304.56  Hydrophilic surface: 158.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.