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


PEAKDALE-ZINC01496729

 MMsINC code: MMs02610116
Type: Neutral
Formula: C14H13FN2O5
SMILES:   Fc1cccc(Oc2nc(OC)cc(OC)n2)c1C(OC)=O
InChI:   InChI=1/C14H13FN2O5/c1-19-10-7-11(20-2)17-14(16-10)22-9-6-4-5-8(15)12(9)13(18)21-3/h4-7H,1-3H3

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)=40.3588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.265 g/mol  logS: -4.07218  SlogP: 2.2118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.322426  Sterimol/B1: 2.06423  Sterimol/B2: 2.37142  Sterimol/B3: 6.32786
  Sterimol/B4: 7.90272  Sterimol/L: 13.9268 
 
 Surface and Volume Properties
  Accessible surface: 513.079  Positive charged surface: 358.354  Negative charged surface: 154.726  Volume: 267.875
  Hydrophobic surface: 436.544  Hydrophilic surface: 76.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.