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


PUBCHEM-ZINC06050986

 MMsINC code: MMs03515500
Type: Neutral
Formula: C22H38O5
SMILES:   OC1CC(=O)C(CCCCCCC(OCC)=O)C1\C=C/C(O)CCCCC
InChI:   InChI=1/C22H38O5/c1-3-5-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-7-10-13-22(26)27-4-2/h14-15,17-19,21,23,25H,3-13,16H2,1-2H3/b15-14-/t17-,18+,19-,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)=63.3136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.541 g/mol  logS: -4.20749  SlogP: 3.9536  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0426986  Sterimol/B1: 2.069  Sterimol/B2: 3.28387  Sterimol/B3: 5.22743
  Sterimol/B4: 10.1987  Sterimol/L: 23.8835 
 
 Surface and Volume Properties
  Accessible surface: 770.402  Positive charged surface: 592.043  Negative charged surface: 178.359  Volume: 407.25
  Hydrophobic surface: 559.989  Hydrophilic surface: 210.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.