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


PUBCHEM-ZINC05574191

 MMsINC code: MMs03311093
Type: Neutral
Formula: C17H26O2
SMILES:   O(CC)C(=O)\C=C(/C=C\C=1C(CCCC=1C)(C)C)\C
InChI:   InChI=1/C17H26O2/c1-6-19-16(18)12-13(2)9-10-15-14(3)8-7-11-17(15,4)5/h9-10,12H,6-8,11H2,1-5H3/b10-9-,13-12-

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)=111.928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.393 g/mol  logS: -5.74113  SlogP: 4.5786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139429  Sterimol/B1: 3.25039  Sterimol/B2: 4.32313  Sterimol/B3: 4.5253
  Sterimol/B4: 5.22764  Sterimol/L: 14.7147 
 
 Surface and Volume Properties
  Accessible surface: 504.353  Positive charged surface: 375.429  Negative charged surface: 128.923  Volume: 285.25
  Hydrophobic surface: 436.414  Hydrophilic surface: 67.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.