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


ENAMINE-ZINC04205356

 MMsINC code: MMs01533680
Type: Neutral
Formula: C8H8N2O5
SMILES:   O=C1N(CC=C)C(=O)N(CC(O)=O)C1=O
InChI:   InChI=1/C8H8N2O5/c1-2-3-9-6(13)7(14)10(8(9)15)4-5(11)12/h2H,1,3-4H2,(H,11,12)

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)=-9.42723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.161 g/mol  logS: -0.80788  SlogP: -0.9522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951102  Sterimol/B1: 2.29001  Sterimol/B2: 2.6545  Sterimol/B3: 3.59896
  Sterimol/B4: 5.69468  Sterimol/L: 12.419 
 
 Surface and Volume Properties
  Accessible surface: 391.377  Positive charged surface: 209.521  Negative charged surface: 181.856  Volume: 174.875
  Hydrophobic surface: 114.2  Hydrophilic surface: 277.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01533681
ENAMINE-ZINC04205356