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


PUBCHEM-ZINC00055134

 MMsINC code: MMs02630593
Type: Neutral
Formula: C8H10O2
SMILES:   O(C)C1(C=CC(=O)C=C1)C
InChI:   InChI=1/C8H10O2/c1-8(10-2)5-3-7(9)4-6-8/h3-6H,1-2H3

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)=30.0215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.166 g/mol  logS: -1.55222  SlogP: 1.0866  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.244478  Sterimol/B1: 2.3652  Sterimol/B2: 2.61488  Sterimol/B3: 4.27524
  Sterimol/B4: 4.90839  Sterimol/L: 9.54718 
 
 Surface and Volume Properties
  Accessible surface: 316.66  Positive charged surface: 203.037  Negative charged surface: 113.623  Volume: 140.875
  Hydrophobic surface: 227.384  Hydrophilic surface: 89.276
 
 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.