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


PUBCHEM-ZINC01078709

 MMsINC code: MMs02765537
Type: Neutral
Formula: C18H15FN2O3
SMILES:   Fc1ccc(cc1)/C(=C/c1cc(OC)c(OCC(=O)N)cc1)/C#N
InChI:   InChI=1/C18H15FN2O3/c1-23-17-9-12(2-7-16(17)24-11-18(21)22)8-14(10-20)13-3-5-15(19)6-4-13/h2-9H,11H2,1H3,(H2,21,22)/b14-8+

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)=105.386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.327 g/mol  logS: -4.69342  SlogP: 2.76258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454929  Sterimol/B1: 2.31402  Sterimol/B2: 3.76579  Sterimol/B3: 3.80011
  Sterimol/B4: 8.14926  Sterimol/L: 18.5176 
 
 Surface and Volume Properties
  Accessible surface: 588.294  Positive charged surface: 351.466  Negative charged surface: 236.827  Volume: 299.375
  Hydrophobic surface: 405.211  Hydrophilic surface: 183.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.