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


AURORAFEINCHEMIE-ZINC06732169

 MMsINC code: MMs00480188
Type: Tautomer
Formula: C10H8O5
SMILES:   Oc1cc(ccc1)C(=O)CC(=O)C(O)=O
InChI:   InChI=1/C10H8O5/c11-7-3-1-2-6(4-7)8(12)5-9(13)10(14)15/h1-4,11H,5H2,(H,14,15)

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)=52.3218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.169 g/mol  logS: -1.53695  SlogP: 0.6187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00934842  Sterimol/B1: 2.33379  Sterimol/B2: 2.4136  Sterimol/B3: 2.54863
  Sterimol/B4: 5.31998  Sterimol/L: 13.6256 
 
 Surface and Volume Properties
  Accessible surface: 396.736  Positive charged surface: 211.452  Negative charged surface: 185.284  Volume: 178
  Hydrophobic surface: 177.569  Hydrophilic surface: 219.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs00480187
AURORAFEINCHEMIE-ZINC06732169