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


PUBCHEM-ZINC06488799

 MMsINC code: MMs03763575
Type: Neutral
Formula: C20H28O6
SMILES:   O1CC23C(C(C)(C)C(O)CC2OC(=O)C24C3CCC(C2)C(C)C4=O)C1O
InChI:   InChI=1/C20H28O6/c1-9-10-4-5-11-19(7-10,15(9)22)17(24)26-13-6-12(21)18(2,3)14-16(23)25-8-20(11,13)14/h9-14,16,21,23H,4-8H2,1-3H3/t9-,10-,11-,12-,13+,14-,16+,19+,20-/m1/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)=243.713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.438 g/mol  logS: -2.62645  SlogP: 1.2753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193829  Sterimol/B1: 3.24646  Sterimol/B2: 3.65645  Sterimol/B3: 4.59079
  Sterimol/B4: 6.55617  Sterimol/L: 12.8026 
 
 Surface and Volume Properties
  Accessible surface: 506.826  Positive charged surface: 344.789  Negative charged surface: 162.037  Volume: 326.25
  Hydrophobic surface: 294.452  Hydrophilic surface: 212.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.