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


ENAMINE-ZINC04864730

 MMsINC code: MMs01559329
Type: Neutral
Formula: C14H15NO2
SMILES:   OC=1CCCC(=O)C=1\C=N\Cc1ccccc1
InChI:   InChI=1/C14H15NO2/c16-13-7-4-8-14(17)12(13)10-15-9-11-5-2-1-3-6-11/h1-3,5-6,10,16H,4,7-9H2/b15-10+

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)=3.10483e+08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.279 g/mol  logS: -2.12105  SlogP: 3.0889  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100129  Sterimol/B1: 2.55669  Sterimol/B2: 3.70678  Sterimol/B3: 4.73519
  Sterimol/B4: 5.19314  Sterimol/L: 13.8644 
 
 Surface and Volume Properties
  Accessible surface: 466.774  Positive charged surface: 292.205  Negative charged surface: 174.569  Volume: 231.5
  Hydrophobic surface: 372.804  Hydrophilic surface: 93.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.