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


PUBCHEM-ZINC01532584

 MMsINC code: MMs02813658
Type: Ionized
Formula: C10H8O6-2
SMILES:   OC1C=CC(C=C1)(CC(=O)C(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)/p-2/t6-,10+

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)=69.9424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.168 g/mol  logS: -0.90537  SlogP: -3.0813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201153  Sterimol/B1: 2.73865  Sterimol/B2: 2.752  Sterimol/B3: 4.98022
  Sterimol/B4: 5.04771  Sterimol/L: 12.3274 
 
 Surface and Volume Properties
  Accessible surface: 387.138  Positive charged surface: 178.505  Negative charged surface: 208.632  Volume: 186
  Hydrophobic surface: 118.697  Hydrophilic surface: 268.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 4  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:


MMs02813657
PUBCHEM-ZINC01532584