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


AURORAFEINCHEMIE-ZINC06664893

 MMsINC code: MMs00477641
Type: Neutral
Formula: C8H7NO6
SMILES:   O(C)c1cc(cc([N+](=O)[O-])c1O)C(O)=O
InChI:   InChI=1/C8H7NO6/c1-15-6-3-4(8(11)12)2-5(7(6)10)9(13)14/h2-3,10H,1H3,(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)=62.6702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.145 g/mol  logS: -1.83294  SlogP: 1.0072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208699  Sterimol/B1: 2.35479  Sterimol/B2: 2.39445  Sterimol/B3: 4.90019
  Sterimol/B4: 5.54014  Sterimol/L: 11.064 
 
 Surface and Volume Properties
  Accessible surface: 378.428  Positive charged surface: 211.495  Negative charged surface: 166.933  Volume: 167
  Hydrophobic surface: 156.016  Hydrophilic surface: 222.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00477642
AURORAFEINCHEMIE-ZINC06664893