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


PUBCHEM-ZINC05821685

 MMsINC code: MMs03400734
Type: Neutral
Formula: C24H40O4
SMILES:   OC1CC2C(CC(=C2)CCCCC(OC)=O)C1\C=C\C(O)CC(CCCC)C
InChI:   InChI=1/C24H40O4/c1-4-5-8-17(2)13-20(25)11-12-21-22-15-18(14-19(22)16-23(21)26)9-6-7-10-24(27)28-3/h11-12,14,17,19-23,25-26H,4-10,13,15-16H2,1-3H3/b12-11+/t17-,19+,20-,21-,22+,23-/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)=65.5117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.58 g/mol  logS: -4.79833  SlogP: 4.7966  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0214144  Sterimol/B1: 3.36839  Sterimol/B2: 3.38717  Sterimol/B3: 4.19613
  Sterimol/B4: 7.60633  Sterimol/L: 25.8826 
 
 Surface and Volume Properties
  Accessible surface: 788.783  Positive charged surface: 625.174  Negative charged surface: 163.61  Volume: 426.875
  Hydrophobic surface: 606.332  Hydrophilic surface: 182.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.