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


PUBCHEM-ZINC05826327

 MMsINC code: MMs03403206
Type: Neutral
Formula: C12H12O2
SMILES:   OC(=O)\C=C/C(=C/c1ccccc1)/C
InChI:   InChI=1/C12H12O2/c1-10(7-8-12(13)14)9-11-5-3-2-4-6-11/h2-9H,1H3,(H,13,14)/b8-7-,10-9-

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)=70.511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.226 g/mol  logS: -3.32322  SlogP: 2.7307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0959455  Sterimol/B1: 2.18206  Sterimol/B2: 3.16381  Sterimol/B3: 3.26418
  Sterimol/B4: 5.95215  Sterimol/L: 11.2519 
 
 Surface and Volume Properties
  Accessible surface: 395.63  Positive charged surface: 230.072  Negative charged surface: 165.558  Volume: 191.25
  Hydrophobic surface: 318.895  Hydrophilic surface: 76.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.