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


ALFAAESAR-ZINC00152543

 MMsINC code: MMs00019867
Type: Tautomer
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)=61.1548 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: 0.0795142  Sterimol/B1: 2.49571  Sterimol/B2: 3.76735  Sterimol/B3: 4.08251
  Sterimol/B4: 5.02091  Sterimol/L: 15.1735 
 
 Surface and Volume Properties
  Accessible surface: 448.033  Positive charged surface: 290.831  Negative charged surface: 157.202  Volume: 213
  Hydrophobic surface: 373.064  Hydrophilic surface: 74.969
 
 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:  
   
Parent related molecule:


MMs00019866
ALFAAESAR-ZINC00152543