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


NCID-ZINC01646919

 MMsINC code: MMs02287548
Type: Neutral
Formula: C15H20O6
SMILES:   O1C(C(OCC=C)=C(OCC=C)C1=O)C1OC(OC1)(C)C
InChI:   InChI=1/C15H20O6/c1-5-7-17-12-11(10-9-19-15(3,4)21-10)20-14(16)13(12)18-8-6-2/h5-6,10-11H,1-2,7-9H2,3-4H3/t10-,11-/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)=69.3829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.319 g/mol  logS: -2.96315  SlogP: 1.6801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147299  Sterimol/B1: 3.0694  Sterimol/B2: 4.73232  Sterimol/B3: 5.39142
  Sterimol/B4: 6.77012  Sterimol/L: 14.5304 
 
 Surface and Volume Properties
  Accessible surface: 544.189  Positive charged surface: 333.372  Negative charged surface: 210.817  Volume: 284.125
  Hydrophobic surface: 304.284  Hydrophilic surface: 239.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: no related molecules available.