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


PUBCHEM-ZINC05711889

 MMsINC code: MMs03355533
Type: Neutral
Formula: C22H30O6
SMILES:   O1C23C1C(CCC(=O)C1(C(CC2O)C(C)(C)C(OC(=O)C)CC1)C)C(=C)C3=O
InChI:   InChI=1/C22H30O6/c1-11-13-6-7-15(24)21(5)9-8-17(27-12(2)23)20(3,4)14(21)10-16(25)22(18(11)26)19(13)28-22/h13-14,16-17,19,25H,1,6-10H2,2-5H3/t13-,14+,16-,17-,19-,21-,22+/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)=221.196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.476 g/mol  logS: -2.79542  SlogP: 2.3672  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.236158  Sterimol/B1: 3.95014  Sterimol/B2: 4.02065  Sterimol/B3: 4.75272
  Sterimol/B4: 5.23637  Sterimol/L: 15.2272 
 
 Surface and Volume Properties
  Accessible surface: 565.103  Positive charged surface: 323.196  Negative charged surface: 241.907  Volume: 369.125
  Hydrophobic surface: 348.21  Hydrophilic surface: 216.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.