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


PUBCHEM-ZINC06200014

 MMsINC code: MMs03607435
Type: Neutral
Formula: C11H14O6
SMILES:   O1C(C2C(CC1=O)C(=COC2O)C(OC)=O)C
InChI:   InChI=1/C11H14O6/c1-5-9-6(3-8(12)17-5)7(10(13)15-2)4-16-11(9)14/h4-6,9,11,14H,3H2,1-2H3/t5-,6-,9+,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)=58.2644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.227 g/mol  logS: -0.72771  SlogP: -0.0403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138273  Sterimol/B1: 2.0161  Sterimol/B2: 4.28965  Sterimol/B3: 4.30837
  Sterimol/B4: 5.57505  Sterimol/L: 10.9825 
 
 Surface and Volume Properties
  Accessible surface: 405.103  Positive charged surface: 271.391  Negative charged surface: 133.712  Volume: 209
  Hydrophobic surface: 239.534  Hydrophilic surface: 165.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.