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


PUBCHEM-ZINC02001062

 MMsINC code: MMs02843358
Type: Ionized
Formula: C12H9O6-
SMILES:   O1C2C(C=CC(OC(=O)C)=C2)C(=O)C=C1C(=O)[O-]
InChI:   InChI=1/C12H10O6/c1-6(13)17-7-2-3-8-9(14)5-11(12(15)16)18-10(8)4-7/h2-5,8,10H,1H3,(H,15,16)/p-1/t8-,10+/m1/s1

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)=46.7835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.198 g/mol  logS: -2.22576  SlogP: -0.7789  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0390705  Sterimol/B1: 3.12685  Sterimol/B2: 3.16898  Sterimol/B3: 4.1084
  Sterimol/B4: 5.32062  Sterimol/L: 14.3723 
 
 Surface and Volume Properties
  Accessible surface: 440.581  Positive charged surface: 213.428  Negative charged surface: 227.152  Volume: 210.625
  Hydrophobic surface: 225.958  Hydrophilic surface: 214.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02843357
PUBCHEM-ZINC02001062