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


ENAMINE-ZINC03340383

 MMsINC code: MMs01382765
Type: Neutral
Formula: C17H13FN2O3
SMILES:   Fc1ccc(NC(=O)\C(=C/c2cc(OC)ccc2O)\C#N)cc1
InChI:   InChI=1/C17H13FN2O3/c1-23-15-6-7-16(21)11(9-15)8-12(10-19)17(22)20-14-4-2-13(18)3-5-14/h2-9,21H,1H3,(H,20,22)/b12-8-

Download   format file 
Drug Similarity  |  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)=96.715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.3 g/mol  logS: -4.23106  SlogP: 3.08558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154808  Sterimol/B1: 2.17062  Sterimol/B2: 2.2721  Sterimol/B3: 5.14865
  Sterimol/B4: 9.96851  Sterimol/L: 12.9707 
 
 Surface and Volume Properties
  Accessible surface: 551.338  Positive charged surface: 324.266  Negative charged surface: 227.072  Volume: 282.75
  Hydrophobic surface: 405.835  Hydrophilic surface: 145.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.