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


PUBCHEM-ZINC03874251

 MMsINC code: MMs03082211
Type: Neutral
Formula: C28H28O8
SMILES:   O1c2c(C3(O)C1(C(C(C(OC)=O)C3O)c1ccccc1)c1ccc(OC)cc1)c(OC)cc(
OC)c2
InChI:   InChI=1/C28H28O8/c1-32-18-12-10-17(11-13-18)28-23(16-8-6-5-7-9-16)22(26(30)35-4)25(29)27(28,31)24-20(34-3)14-19(33-2)15-21(24)36-28/h5-15,22-23,25,29,31H,1-4H3/t22-,23+,25-,27+,28-/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)=564.171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.524 g/mol  logS: -5.08904  SlogP: 3.7584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229811  Sterimol/B1: 2.4071  Sterimol/B2: 3.54511  Sterimol/B3: 6.02774
  Sterimol/B4: 9.81957  Sterimol/L: 15.4118 
 
 Surface and Volume Properties
  Accessible surface: 663.855  Positive charged surface: 518.353  Negative charged surface: 145.502  Volume: 430.875
  Hydrophobic surface: 559.268  Hydrophilic surface: 104.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.