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


IBS-ZINC04701366

 MMsINC code: MMs01888987
Type: Neutral
Formula: C12H12O2
SMILES:   OC(=O)\C(=C/C=C/c1ccccc1)\C
InChI:   InChI=1/C12H12O2/c1-10(12(13)14)6-5-9-11-7-3-2-4-8-11/h2-9H,1H3,(H,13,14)/b9-5+,10-6+

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)=39.3228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.226 g/mol  logS: -3.00977  SlogP: 2.7307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00537683  Sterimol/B1: 2.09817  Sterimol/B2: 2.51191  Sterimol/B3: 2.56383
  Sterimol/B4: 5.31621  Sterimol/L: 14.3604 
 
 Surface and Volume Properties
  Accessible surface: 413.495  Positive charged surface: 217.57  Negative charged surface: 195.925  Volume: 194.125
  Hydrophobic surface: 319.622  Hydrophilic surface: 93.873
 
 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


MMs01888988
IBS-ZINC04701366