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


PUBCHEM-ZINC05132837

 MMsINC code: MMs03207784
Type: Neutral
Formula: C13H20O
SMILES:   O=C1CCC(C)(C)C(C\C=C\C)=C1C
InChI:   InChI=1/C13H20O/c1-5-6-7-11-10(2)12(14)8-9-13(11,3)4/h5-6H,7-9H2,1-4H3/b6-5+

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)=48.8167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.302 g/mol  logS: -3.56149  SlogP: 3.6582  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.213919  Sterimol/B1: 2.71385  Sterimol/B2: 4.28199  Sterimol/B3: 4.42298
  Sterimol/B4: 5.07231  Sterimol/L: 11.632 
 
 Surface and Volume Properties
  Accessible surface: 410.972  Positive charged surface: 277.006  Negative charged surface: 133.966  Volume: 218.875
  Hydrophobic surface: 326.43  Hydrophilic surface: 84.542
 
 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.