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


ALFAAESAR-ZINC00152543

 MMsINC code: MMs00019866
Type: Neutral
Formula: C12H15NO2
SMILES:   O(CC)C(=O)\C=C(/Nc1ccccc1)\C
InChI:   InChI=1/C12H15NO2/c1-3-15-12(14)9-10(2)13-11-7-5-4-6-8-11/h4-9,13H,3H2,1-2H3/b10-9-

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)=60.0874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.257 g/mol  logS: -2.49545  SlogP: 2.5654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08844  Sterimol/B1: 3.2622  Sterimol/B2: 3.48067  Sterimol/B3: 3.87808
  Sterimol/B4: 5.50334  Sterimol/L: 13.9523 
 
 Surface and Volume Properties
  Accessible surface: 455.235  Positive charged surface: 292.905  Negative charged surface: 162.329  Volume: 214.125
  Hydrophobic surface: 389.193  Hydrophilic surface: 66.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs00019867
ALFAAESAR-ZINC00152543