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


PUBCHEM-ZINC03935700

 MMsINC code: MMs03084837
Type: Neutral
Formula: C23H26O8
SMILES:   O1C(COC)C2(C3=C(C4CCC(O)C4(CC3OC(=O)C)C)C(=O)c3occ(c23)C1=O)
C
InChI:   InChI=1/C23H26O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-15,25H,5-7,9H2,1-4H3/t12-,13+,14-,15+,22-,23-/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)=146.597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.453 g/mol  logS: -4.05033  SlogP: 2.3282  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.24919  Sterimol/B1: 2.32415  Sterimol/B2: 4.06609  Sterimol/B3: 4.87283
  Sterimol/B4: 10.3872  Sterimol/L: 13.962 
 
 Surface and Volume Properties
  Accessible surface: 599.782  Positive charged surface: 383.491  Negative charged surface: 216.292  Volume: 382.625
  Hydrophobic surface: 397.725  Hydrophilic surface: 202.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.