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


PUBCHEM-ZINC05368214

 MMsINC code: MMs03249396
Type: Neutral
Formula: C19H36O3
SMILES:   O(C(C)(C)C)C(CC#CC(O)C(CCCC(OC)(C)C)C)C
InChI:   InChI=1/C19H36O3/c1-15(11-10-14-19(6,7)21-8)17(20)13-9-12-16(2)22-18(3,4)5/h15-17,20H,10-12,14H2,1-8H3/t15-,16+,17-/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)=79.1211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.494 g/mol  logS: -3.45555  SlogP: 4.17581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445104  Sterimol/B1: 2.7839  Sterimol/B2: 3.0613  Sterimol/B3: 4.72201
  Sterimol/B4: 6.06743  Sterimol/L: 18.6859 
 
 Surface and Volume Properties
  Accessible surface: 642.406  Positive charged surface: 483.185  Negative charged surface: 159.221  Volume: 356.25
  Hydrophobic surface: 471.853  Hydrophilic surface: 170.553
 
 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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.