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


IBS-ZINC02232393

 MMsINC code: MMs01810770
Type: Neutral
Formula: C15H15FN2O3
SMILES:   Fc1ccccc1CN1C(=O)C=CN(C2OCCC2)C1=O
InChI:   InChI=1/C15H15FN2O3/c16-12-5-2-1-4-11(12)10-18-13(19)7-8-17(15(18)20)14-6-3-9-21-14/h1-2,4-5,7-8,14H,3,6,9-10H2/t14-/m0/s1

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)=38.6628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.294 g/mol  logS: -2.8397  SlogP: 2.5065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138695  Sterimol/B1: 2.22361  Sterimol/B2: 4.26249  Sterimol/B3: 4.79398
  Sterimol/B4: 5.68442  Sterimol/L: 12.5885 
 
 Surface and Volume Properties
  Accessible surface: 470.233  Positive charged surface: 298.495  Negative charged surface: 171.738  Volume: 259.625
  Hydrophobic surface: 399.419  Hydrophilic surface: 70.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.