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


ENAMINE-ZINC03382146

 MMsINC code: MMs01407617
Type: Neutral
Formula: C12H16N2O4
SMILES:   O(CC(=O)NCC(C)C)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C12H16N2O4/c1-9(2)7-13-12(15)8-18-11-6-4-3-5-10(11)14(16)17/h3-6,9H,7-8H2,1-2H3,(H,13,15)

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)=67.8563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.27 g/mol  logS: -3.12881  SlogP: 1.7458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242303  Sterimol/B1: 2.34517  Sterimol/B2: 3.68217  Sterimol/B3: 4.26817
  Sterimol/B4: 4.99616  Sterimol/L: 15.8697 
 
 Surface and Volume Properties
  Accessible surface: 487.185  Positive charged surface: 287.851  Negative charged surface: 199.334  Volume: 236.625
  Hydrophobic surface: 328.618  Hydrophilic surface: 158.567
 
 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.