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


PUBCHEM-ZINC04098417

 MMsINC code: MMs03091022
Type: Neutral
Formula: C32H42O8
SMILES:   O(C)c1c(C(=O)C)c(O)c(C(CC(C)C)c2c(O)c(C(=O)C)c(O)c(CC=C(C)C)
c2O)c(O)c1CC=C(C)C
InChI:   InChI=1/C32H42O8/c1-15(2)10-12-20-27(35)23(18(7)33)30(38)25(28(20)36)22(14-17(5)6)26-29(37)21(13-11-16(3)4)32(40-9)24(19(8)34)31(26)39/h10-11,17,22,35-39H,12-14H2,1-9H3/t22-/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)=242.987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 554.68 g/mol  logS: -7.75178  SlogP: 6.82374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.317529  Sterimol/B1: 2.33209  Sterimol/B2: 4.34361  Sterimol/B3: 7.94906
  Sterimol/B4: 10.5707  Sterimol/L: 17.625 
 
 Surface and Volume Properties
  Accessible surface: 821.574  Positive charged surface: 575.387  Negative charged surface: 246.187  Volume: 543.25
  Hydrophobic surface: 645.723  Hydrophilic surface: 175.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.