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


PUBCHEM-ZINC05828166

 MMsINC code: MMs03403721
Type: Neutral
Formula: C17H26O2
SMILES:   O(CC)C(=O)\C=C(/C=C\C1C(CCC=C1C)(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/h8-10,12,15H,6-7,11H2,1-5H3/b10-9-,13-12-/t15-/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)=81.5599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.393 g/mol  logS: -5.6061  SlogP: 4.4345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124085  Sterimol/B1: 3.15156  Sterimol/B2: 3.74265  Sterimol/B3: 4.17634
  Sterimol/B4: 5.92926  Sterimol/L: 14.3126 
 
 Surface and Volume Properties
  Accessible surface: 503.993  Positive charged surface: 361.742  Negative charged surface: 142.251  Volume: 289.875
  Hydrophobic surface: 423.37  Hydrophilic surface: 80.623
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.