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


PUBCHEM-ZINC04655156

 MMsINC code: MMs03147536
Type: Neutral
Formula: C29H36O8
SMILES:   O(CC(O)COC(=O)C(C)=C)c1ccc(cc1)C(C)(C)c1ccc(OCC(O)COC(=O)C(C
)=C)cc1
InChI:   InChI=1/C29H36O8/c1-19(2)27(32)36-17-23(30)15-34-25-11-7-21(8-12-25)29(5,6)22-9-13-26(14-10-22)35-16-24(31)18-37-28(33)20(3)4/h7-14,23-24,30-31H,1,3,15-18H2,2,4-6H3/t23-,24-/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)=163.838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.599 g/mol  logS: -6.07008  SlogP: 3.7305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293851  Sterimol/B1: 2.95493  Sterimol/B2: 3.66969  Sterimol/B3: 5.09043
  Sterimol/B4: 11.0903  Sterimol/L: 26.712 
 
 Surface and Volume Properties
  Accessible surface: 921.032  Positive charged surface: 580.567  Negative charged surface: 340.465  Volume: 506.875
  Hydrophobic surface: 646.393  Hydrophilic surface: 274.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.