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


PUBCHEM-ZINC06361443

 MMsINC code: MMs03686945
Type: Neutral
Formula: C8H10O7
SMILES:   O1CCC(=O)CC(O)(C(O)=O)C1C(O)=O
InChI:   InChI=1/C8H10O7/c9-4-1-2-15-5(6(10)11)8(14,3-4)7(12)13/h5,14H,1-3H2,(H,10,11)(H,12,13)/t5-,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)=52.2363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.161 g/mol  logS: 0.23365  SlogP: -1.3652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225359  Sterimol/B1: 3.11707  Sterimol/B2: 3.82919  Sterimol/B3: 3.89487
  Sterimol/B4: 4.31832  Sterimol/L: 10.1141 
 
 Surface and Volume Properties
  Accessible surface: 361.366  Positive charged surface: 220.092  Negative charged surface: 141.274  Volume: 169.25
  Hydrophobic surface: 132.121  Hydrophilic surface: 229.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03686946
PUBCHEM-ZINC06361443