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


IBS-ZINC04028701

 MMsINC code: MMs01875599
Type: Neutral
Formula: C6H6O7
SMILES:   O1C(CC(O)=O)(C(O)=O)C1C(O)=O
InChI:   InChI=1/C6H6O7/c7-2(8)1-6(5(11)12)3(13-6)4(9)10/h3H,1H2,(H,7,8)(H,9,10)(H,11,12)/t3-,6+/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)=14.839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.107 g/mol  logS: 0.24854  SlogP: -1.2321  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.192266  Sterimol/B1: 2.40178  Sterimol/B2: 2.98628  Sterimol/B3: 3.88827
  Sterimol/B4: 4.71215  Sterimol/L: 9.56562 
 
 Surface and Volume Properties
  Accessible surface: 333.242  Positive charged surface: 177.673  Negative charged surface: 155.569  Volume: 140.125
  Hydrophobic surface: 61.5113  Hydrophilic surface: 271.7307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs01875600
IBS-ZINC04028701