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


PUBCHEM-ZINC06603635

 MMsINC code: MMs03817120
Type: Ionized
Formula: C17H17FN3O6-
SMILES:   Fc1cccc(Oc2nc(OC)cc(OC)n2)c1C(=O)NC(CC)C(=O)[O-]
InChI:   InChI=1/C17H18FN3O6/c1-4-10(16(23)24)19-15(22)14-9(18)6-5-7-11(14)27-17-20-12(25-2)8-13(21-17)26-3/h5-8,10H,4H2,1-3H3,(H,19,22)(H,23,24)/p-1/t10-/m1/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)=43.2606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.336 g/mol  logS: -4.62185  SlogP: 0.6835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.422511  Sterimol/B1: 2.521  Sterimol/B2: 2.80817  Sterimol/B3: 6.46148
  Sterimol/B4: 7.05927  Sterimol/L: 13.6718 
 
 Surface and Volume Properties
  Accessible surface: 548.59  Positive charged surface: 340.323  Negative charged surface: 208.266  Volume: 329.125
  Hydrophobic surface: 402.547  Hydrophilic surface: 146.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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:  
   
Parent related molecule:


MMs03817119
PUBCHEM-ZINC06603635