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


PUBCHEM-ZINC05711920

 MMsINC code: MMs03355542
Type: Neutral
Formula: C12H18O8
SMILES:   O(C(=O)C)C1C(O)C(O)C(OC(=O)C)CC1C(OC)=O
InChI:   InChI=1/C12H18O8/c1-5(13)19-8-4-7(12(17)18-3)11(20-6(2)14)10(16)9(8)15/h7-11,15-16H,4H2,1-3H3/t7-,8-,9+,10+,11-/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)=57.6391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.268 g/mol  logS: -0.53178  SlogP: -1.2355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147325  Sterimol/B1: 2.88789  Sterimol/B2: 3.85964  Sterimol/B3: 4.6396
  Sterimol/B4: 7.00105  Sterimol/L: 13.6189 
 
 Surface and Volume Properties
  Accessible surface: 502.96  Positive charged surface: 358.675  Negative charged surface: 144.285  Volume: 251.75
  Hydrophobic surface: 349.017  Hydrophilic surface: 153.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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: no related molecules available.