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


CHEMBRIDGE-ZINC00464393

 MMsINC code: MMs00624179
Type: Neutral
Formula: C14H16N2O4
SMILES:   O1CCCC1CNC(=O)\C=C\c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C14H16N2O4/c17-14(15-10-12-5-3-9-20-12)8-7-11-4-1-2-6-13(11)16(18)19/h1-2,4,6-8,12H,3,5,9-10H2,(H,15,17)/b8-7+/t12-/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)=70.4155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.292 g/mol  logS: -3.52208  SlogP: 1.9032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164406  Sterimol/B1: 2.56425  Sterimol/B2: 2.82689  Sterimol/B3: 2.92556
  Sterimol/B4: 6.70218  Sterimol/L: 16.7381 
 
 Surface and Volume Properties
  Accessible surface: 532.264  Positive charged surface: 310.245  Negative charged surface: 222.018  Volume: 258
  Hydrophobic surface: 395.489  Hydrophilic surface: 136.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.