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


PUBCHEM-ZINC05132411

 MMsINC code: MMs03207378
Type: Neutral
Formula: C19H22O6
SMILES:   O1C2C(C(=C)C1=O)C(OC(=O)C(C)=C)C\C(=C\C(=O)\C=C(/C)\C2O)\C
InChI:   InChI=1/C19H22O6/c1-9(2)18(22)24-14-7-10(3)6-13(20)8-11(4)16(21)17-15(14)12(5)19(23)25-17/h6,8,14-17,21H,1,5,7H2,2-4H3/b10-6-,11-8+/t14-,15+,16-,17-/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)=141.651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.379 g/mol  logS: -2.84976  SlogP: 1.7984  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.3726  Sterimol/B1: 2.54567  Sterimol/B2: 4.09346  Sterimol/B3: 6.96495
  Sterimol/B4: 7.42492  Sterimol/L: 12.8826 
 
 Surface and Volume Properties
  Accessible surface: 537.403  Positive charged surface: 287.752  Negative charged surface: 249.651  Volume: 325.875
  Hydrophobic surface: 310.266  Hydrophilic surface: 227.137
 
 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.