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


NCID-ZINC01599703

 MMsINC code: MMs02252964
Type: Neutral
Formula: C7H5NO5
SMILES:   O=C1NC(C(O)=O)=C(C=C1)C(O)=O
InChI:   InChI=1/C7H5NO5/c9-4-2-1-3(6(10)11)5(8-4)7(12)13/h1-2H,(H,8,9)(H,10,11)(H,12,13)

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)=25.0949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.119 g/mol  logS: -0.99041  SlogP: -0.9043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469222  Sterimol/B1: 2.56368  Sterimol/B2: 2.74977  Sterimol/B3: 2.96623
  Sterimol/B4: 5.97637  Sterimol/L: 9.30889 
 
 Surface and Volume Properties
  Accessible surface: 330.364  Positive charged surface: 171.121  Negative charged surface: 159.244  Volume: 141.5
  Hydrophobic surface: 86.0232  Hydrophilic surface: 244.3408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs02252965
NCID-ZINC01599703