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


PUBCHEM-ZINC05854197

 MMsINC code: MMs03418642
Type: Neutral
Formula: C19H32O2
SMILES:   O(CC)C(=O)\C=C(/C=C\CC(CCC1CCCCC1)C)\C
InChI:   InChI=1/C19H32O2/c1-4-21-19(20)15-17(3)10-8-9-16(2)13-14-18-11-6-5-7-12-18/h8,10,15-16,18H,4-7,9,11-14H2,1-3H3/b10-8-,17-15-/t16-/m1/s1

Download   format file 
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)=58.9991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.463 g/mol  logS: -7.66583  SlogP: 5.4387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156026  Sterimol/B1: 2.07954  Sterimol/B2: 3.75068  Sterimol/B3: 5.20563
  Sterimol/B4: 9.21536  Sterimol/L: 14.6868 
 
 Surface and Volume Properties
  Accessible surface: 619.437  Positive charged surface: 466.221  Negative charged surface: 153.217  Volume: 333.75
  Hydrophobic surface: 541.83  Hydrophilic surface: 77.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.