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


PUBCHEM-ZINC03124045

 MMsINC code: MMs02997332
Type: Neutral
Formula: C12H14O2
SMILES:   O=C(C)c1c(C)c(C=O)c(cc1C)C
InChI:   InChI=1/C12H14O2/c1-7-5-8(2)12(10(4)14)9(3)11(7)6-13/h5-6H,1-4H3

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)=65.1562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.242 g/mol  logS: -3.12502  SlogP: 2.62696  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0844722  Sterimol/B1: 2.90475  Sterimol/B2: 3.54426  Sterimol/B3: 3.88135
  Sterimol/B4: 5.65913  Sterimol/L: 10.662 
 
 Surface and Volume Properties
  Accessible surface: 392.615  Positive charged surface: 234.734  Negative charged surface: 157.882  Volume: 197.375
  Hydrophobic surface: 314.799  Hydrophilic surface: 77.816
 
 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.