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


PUBCHEM-ZINC05819924

 MMsINC code: MMs03398999
Type: Neutral
Formula: C23H36O4
SMILES:   O=C1C=CC(\C=C\C(O)C(CCCC)(C)C)C1C\C=C\CCCC(OC)=O
InChI:   InChI=1/C23H36O4/c1-5-6-17-23(2,3)21(25)16-14-18-13-15-20(24)19(18)11-9-7-8-10-12-22(26)27-4/h7,9,13-16,18-19,21,25H,5-6,8,10-12,17H2,1-4H3/b9-7+,16-14+/t18-,19-,21-/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)=62.8839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.537 g/mol  logS: -4.57284  SlogP: 4.7808  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0431419  Sterimol/B1: 3.5068  Sterimol/B2: 3.69785  Sterimol/B3: 3.95984
  Sterimol/B4: 9.16021  Sterimol/L: 21.6731 
 
 Surface and Volume Properties
  Accessible surface: 745.805  Positive charged surface: 530.427  Negative charged surface: 215.378  Volume: 408.625
  Hydrophobic surface: 542.02  Hydrophilic surface: 203.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.