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


PUBCHEM-ZINC01532584

 MMsINC code: MMs02813657
Type: Neutral
Formula: C10H10O6
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)/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)=55.0167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.184 g/mol  logS: -0.38447  SlogP: -0.4119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206001  Sterimol/B1: 2.44288  Sterimol/B2: 3.58179  Sterimol/B3: 4.20448
  Sterimol/B4: 4.43267  Sterimol/L: 12.2376 
 
 Surface and Volume Properties
  Accessible surface: 397.122  Positive charged surface: 241.052  Negative charged surface: 156.07  Volume: 188.25
  Hydrophobic surface: 118.263  Hydrophilic surface: 278.859
 
 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


MMs02813658
PUBCHEM-ZINC01532584