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


AURORAFEINCHEMIE-ZINC06740864

 MMsINC code: MMs00480656
Type: Tautomer
Formula: C11H10O5
SMILES:   O(C)c1cc(ccc1)C(=O)\C=C(\O)/C(O)=O
InChI:   InChI=1/C11H10O5/c1-16-8-4-2-3-7(5-8)9(12)6-10(13)11(14)15/h2-6,13H,1H3,(H,14,15)/b10-6+

Download   format file 
Drug Similarity  |  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)=72.458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.196 g/mol  logS: -1.91591  SlogP: 1.4044  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0106033  Sterimol/B1: 2.34757  Sterimol/B2: 2.69378  Sterimol/B3: 2.87589
  Sterimol/B4: 5.37803  Sterimol/L: 13.7117 
 
 Surface and Volume Properties
  Accessible surface: 416.947  Positive charged surface: 251.923  Negative charged surface: 165.024  Volume: 197.125
  Hydrophobic surface: 249.885  Hydrophilic surface: 167.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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:  
   
Parent related molecule:


MMs00480654
AURORAFEINCHEMIE-ZINC06740864