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


PUBCHEM-ZINC06761105

 MMsINC code: MMs03854413
Type: Ionized
Formula: C10H8O6-2
SMILES:   O(C(C(=O)[O-])=C)C1=CC=CC(C(=O)[O-])C1O
InChI:   InChI=1/C10H10O6/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,6,8,11H,1H2,(H,12,13)(H,14,15)/p-2/t6-,8+/m0/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)=51.5735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.168 g/mol  logS: -1.3742  SlogP: -2.5527  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.182768  Sterimol/B1: 2.595  Sterimol/B2: 3.84661  Sterimol/B3: 4.30316
  Sterimol/B4: 4.70277  Sterimol/L: 12.8383 
 
 Surface and Volume Properties
  Accessible surface: 404.562  Positive charged surface: 168.915  Negative charged surface: 235.647  Volume: 188.75
  Hydrophobic surface: 144.35  Hydrophilic surface: 260.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  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:


MMs03854412
PUBCHEM-ZINC06761105