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


PUBCHEM-ZINC03810828

 MMsINC code: MMs03076908
Type: Neutral
Formula: C16H19F2N3O4
SMILES:   Fc1cc(N2CC(OC2=O)CNC(=O)C)cc(F)c1N1CCOCC1
InChI:   InChI=1/C16H19F2N3O4/c1-10(22)19-8-12-9-21(16(23)25-12)11-6-13(17)15(14(18)7-11)20-2-4-24-5-3-20/h6-7,12H,2-5,8-9H2,1H3,(H,19,22)/t12-/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)=132.393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.341 g/mol  logS: -2.69542  SlogP: 1.2627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461838  Sterimol/B1: 2.8336  Sterimol/B2: 3.44784  Sterimol/B3: 4.29568
  Sterimol/B4: 4.47875  Sterimol/L: 18.8323 
 
 Surface and Volume Properties
  Accessible surface: 577.29  Positive charged surface: 396.778  Negative charged surface: 180.513  Volume: 305.75
  Hydrophobic surface: 443.939  Hydrophilic surface: 133.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.