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


PUBCHEM-ZINC04104829

 MMsINC code: MMs03092034
Type: Neutral
Formula: C20H24O6
SMILES:   O(C)c1cc(ccc1O)C1c2cc(O)c(OC)cc2CC(CO)C1CO
InChI:   InChI=1/C20H24O6/c1-25-18-6-11(3-4-16(18)23)20-14-8-17(24)19(26-2)7-12(14)5-13(9-21)15(20)10-22/h3-4,6-8,13,15,20-24H,5,9-10H2,1-2H3/t13-,15-,20-/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)=123.339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.406 g/mol  logS: -2.37068  SlogP: 2.01997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150766  Sterimol/B1: 2.01293  Sterimol/B2: 4.79904  Sterimol/B3: 6.65499
  Sterimol/B4: 7.56315  Sterimol/L: 14.9153 
 
 Surface and Volume Properties
  Accessible surface: 597.647  Positive charged surface: 476.86  Negative charged surface: 120.787  Volume: 337.375
  Hydrophobic surface: 399.745  Hydrophilic surface: 197.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.