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


PUBCHEM-ZINC04098101

 MMsINC code: MMs03090795
Type: Neutral
Formula: C20H26O6
SMILES:   O1C2C(C(C)C1=O)C(OC(=O)C=C(C)C)C1(C(C=CC1=O)C(C)C2O)C
InChI:   InChI=1/C20H26O6/c1-9(2)8-14(22)25-18-15-11(4)19(24)26-17(15)16(23)10(3)12-6-7-13(21)20(12,18)5/h6-8,10-12,15-18,23H,1-5H3/t10-,11-,12-,15+,16+,17-,18-,20-/m0/s1

Download   format file 
Drug Similarity  |  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)=141.761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.422 g/mol  logS: -2.92335  SlogP: 1.8141  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.290721  Sterimol/B1: 2.10469  Sterimol/B2: 3.9829  Sterimol/B3: 6.47589
  Sterimol/B4: 8.62496  Sterimol/L: 12.9172 
 
 Surface and Volume Properties
  Accessible surface: 563.947  Positive charged surface: 343.675  Negative charged surface: 220.272  Volume: 338.375
  Hydrophobic surface: 370.54  Hydrophilic surface: 193.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.