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


PUBCHEM-ZINC05820777

 MMsINC code: MMs03399758
Type: Neutral
Formula: C23H36O4
SMILES:   O=C1C=CC(\C=C\C(O)CCCCC)C1C\C=C\CCCC(OC(C)C)=O
InChI:   InChI=1/C23H36O4/c1-4-5-8-11-20(24)16-14-19-15-17-22(25)21(19)12-9-6-7-10-13-23(26)27-18(2)3/h6,9,14-21,24H,4-5,7-8,10-13H2,1-3H3/b9-6+,16-14+/t19-,20-,21+/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)=36.1317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.537 g/mol  logS: -4.82372  SlogP: 4.9233  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0354502  Sterimol/B1: 2.80981  Sterimol/B2: 3.32604  Sterimol/B3: 4.21464
  Sterimol/B4: 10.3182  Sterimol/L: 22.714 
 
 Surface and Volume Properties
  Accessible surface: 790.008  Positive charged surface: 563.448  Negative charged surface: 226.56  Volume: 408.75
  Hydrophobic surface: 578.746  Hydrophilic surface: 211.262
 
 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.