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


PUBCHEM-ZINC05132102

 MMsINC code: MMs03207062
Type: Neutral
Formula: C8H12O2
SMILES:   O=C(C\C(=C\C(=O)C)\C)C
InChI:   InChI=1/C8H12O2/c1-6(4-7(2)9)5-8(3)10/h4H,5H2,1-3H3/b6-4-

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)=35.6958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.182 g/mol  logS: -0.9861  SlogP: 1.5008  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.115371  Sterimol/B1: 2.0819  Sterimol/B2: 2.92282  Sterimol/B3: 3.22234
  Sterimol/B4: 6.49411  Sterimol/L: 10.2418 
 
 Surface and Volume Properties
  Accessible surface: 347.351  Positive charged surface: 225.459  Negative charged surface: 121.892  Volume: 149.25
  Hydrophobic surface: 295.535  Hydrophilic surface: 51.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.