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


PUBCHEM-ZINC03873074

 MMsINC code: MMs03081711
Type: Neutral
Formula: C26H40O5
SMILES:   OC1CC(O)C(C\C=C/CCCC(OC(C)C)=O)C1CCC(O)CCc1ccccc1
InChI:   InChI=1/C26H40O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,19,21-25,27-29H,4,9,12-18H2,1-2H3/b8-3-/t21-,22-,23-,24-,25+/m1/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)=91.5567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.601 g/mol  logS: -4.27716  SlogP: 4.18637  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.101122  Sterimol/B1: 3.79858  Sterimol/B2: 4.80137  Sterimol/B3: 5.42427
  Sterimol/B4: 9.74704  Sterimol/L: 17.9905 
 
 Surface and Volume Properties
  Accessible surface: 822.863  Positive charged surface: 588.288  Negative charged surface: 234.574  Volume: 456.5
  Hydrophobic surface: 607.828  Hydrophilic surface: 215.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.