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


PUBCHEM-ZINC06761106

 MMsINC code: MMs03854415
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+/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)=52.0698 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: 0.136264  Sterimol/B1: 2.097  Sterimol/B2: 3.74797  Sterimol/B3: 4.51083
  Sterimol/B4: 5.05722  Sterimol/L: 12.9975 
 
 Surface and Volume Properties
  Accessible surface: 398.447  Positive charged surface: 162.392  Negative charged surface: 236.054  Volume: 188.5
  Hydrophobic surface: 149.237  Hydrophilic surface: 249.21
 
 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:


MMs03854414
PUBCHEM-ZINC06761106