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


PUBCHEM-ZINC05554582

 MMsINC code: MMs03305531
Type: Neutral
Formula: C22H36O4
SMILES:   O=C1C=CC(\C=C\CC(O)(CCCC)C)C1CCCCCCC(OC)=O
InChI:   InChI=1/C22H36O4/c1-4-5-16-22(2,25)17-10-11-18-14-15-20(23)19(18)12-8-6-7-9-13-21(24)26-3/h10-11,14-15,18-19,25H,4-9,12-13,16-17H2,1-3H3/b11-10+/t18-,19+,22+/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)=52.4783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.526 g/mol  logS: -4.71408  SlogP: 4.7588  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.024124  Sterimol/B1: 3.12328  Sterimol/B2: 3.24998  Sterimol/B3: 3.25563
  Sterimol/B4: 8.58888  Sterimol/L: 25.1485 
 
 Surface and Volume Properties
  Accessible surface: 747.669  Positive charged surface: 558.112  Negative charged surface: 189.556  Volume: 396.75
  Hydrophobic surface: 575.215  Hydrophilic surface: 172.454
 
 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.