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


PUBCHEM-ZINC05158610

 MMsINC code: MMs03214790
Type: Neutral
Formula: C25H28O6
SMILES:   O1c2c(C(=O)CC1c1cc(C\C=C(/CCC=C(C)C)\C)c(O)cc1O)c(O)cc(O)c2
InChI:   InChI=1/C25H28O6/c1-14(2)5-4-6-15(3)7-8-16-9-18(20(28)12-19(16)27)23-13-22(30)25-21(29)10-17(26)11-24(25)31-23/h5,7,9-12,23,26-29H,4,6,8,13H2,1-3H3/b15-7+/t23-/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)=106.037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.493 g/mol  logS: -5.76385  SlogP: 5.54617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0983437  Sterimol/B1: 2.75131  Sterimol/B2: 4.4358  Sterimol/B3: 6.1238
  Sterimol/B4: 6.88378  Sterimol/L: 19.0697 
 
 Surface and Volume Properties
  Accessible surface: 729.571  Positive charged surface: 471.793  Negative charged surface: 257.778  Volume: 411.875
  Hydrophobic surface: 512.582  Hydrophilic surface: 216.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.