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


PUBCHEM-ZINC05113628

 MMsINC code: MMs03201833
Type: Neutral
Formula: C7H7NO4
SMILES:   O(CCC#N)C(=O)\C=C\C(O)=O
InChI:   InChI=1/C7H7NO4/c8-4-1-5-12-7(11)3-2-6(9)10/h2-3H,1,5H2,(H,9,10)/b3-2+

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)=0.841862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.136 g/mol  logS: -0.75966  SlogP: 0.084084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014896  Sterimol/B1: 2.37505  Sterimol/B2: 2.37528  Sterimol/B3: 2.55705
  Sterimol/B4: 3.96428  Sterimol/L: 14.7849 
 
 Surface and Volume Properties
  Accessible surface: 370.328  Positive charged surface: 208.507  Negative charged surface: 161.821  Volume: 150.25
  Hydrophobic surface: 145.265  Hydrophilic surface: 225.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03201834
PUBCHEM-ZINC05113628