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


CHEMSTAR-ZINC00499616

 MMsINC code: MMs01075442
Type: Neutral
Formula: C12H13NO2
SMILES:   O(\N=C(/C=C/c1ccccc1)\C)C(=O)C
InChI:   InChI=1/C12H13NO2/c1-10(13-15-11(2)14)8-9-12-6-4-3-5-7-12/h3-9H,1-2H3/b9-8+,13-10+

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)=77.9646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.241 g/mol  logS: -2.73366  SlogP: 2.6388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00851715  Sterimol/B1: 2.21389  Sterimol/B2: 2.37742  Sterimol/B3: 2.51215
  Sterimol/B4: 6.4394  Sterimol/L: 14.9424 
 
 Surface and Volume Properties
  Accessible surface: 451.919  Positive charged surface: 248.785  Negative charged surface: 203.134  Volume: 208.875
  Hydrophobic surface: 392.629  Hydrophilic surface: 59.29
 
 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.