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


PUBCHEM-ZINC04098070

 MMsINC code: MMs03090778
Type: Neutral
Formula: C21H26O7
SMILES:   O1C2\C=C(/C)\C(OC(=O)C)CC3OC3(CC(OC(=O)C(C)=C)C2C(=C)C1=O)C
InChI:   InChI=1/C21H26O7/c1-10(2)19(23)27-16-9-21(6)17(28-21)8-14(25-13(5)22)11(3)7-15-18(16)12(4)20(24)26-15/h7,14-18H,1,4,8-9H2,2-3,5-6H3/b11-7-/t14-,15+,16+,17+,18-,21+/m0/s1

Download   format file 
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)=121.953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.432 g/mol  logS: -3.44057  SlogP: 2.4014  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.486792  Sterimol/B1: 4.78233  Sterimol/B2: 5.23971  Sterimol/B3: 5.44076
  Sterimol/B4: 7.41878  Sterimol/L: 13.2992 
 
 Surface and Volume Properties
  Accessible surface: 565.693  Positive charged surface: 302.152  Negative charged surface: 263.542  Volume: 370.25
  Hydrophobic surface: 354.823  Hydrophilic surface: 210.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.