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


PUBCHEM-ZINC05497107

 MMsINC code: MMs03286724
Type: Neutral
Formula: C23H34O6
SMILES:   O1C23C(C4OC4C2(C)C)C(O)(C2C4(CC(O)(C(C4)CC2)C)C(=O)C3OC1(C)C
)C
InChI:   InChI=1/C23H34O6/c1-18(2)16-13(27-16)14-21(6,26)12-8-7-11-9-22(12,10-20(11,5)25)15(24)17-23(14,18)29-19(3,4)28-17/h11-14,16-17,25-26H,7-10H2,1-6H3/t11-,12-,13+,14+,16+,17-,20+,21-,22-,23-/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)=215.796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.519 g/mol  logS: -3.47499  SlogP: 2.1912  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.290559  Sterimol/B1: 3.3012  Sterimol/B2: 3.31942  Sterimol/B3: 5.71444
  Sterimol/B4: 6.09654  Sterimol/L: 13.5173 
 
 Surface and Volume Properties
  Accessible surface: 556.789  Positive charged surface: 383.754  Negative charged surface: 173.036  Volume: 382.125
  Hydrophobic surface: 370.474  Hydrophilic surface: 186.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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.