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


ENAMINE-ZINC03417628

 MMsINC code: MMs01429894
Type: Neutral
Formula: C23H17FN2O4
SMILES:   Fc1ccccc1C(=O)NNC(=O)c1oc2c(cccc2)c1COc1ccccc1
InChI:   InChI=1/C23H17FN2O4/c24-19-12-6-4-11-17(19)22(27)25-26-23(28)21-18(14-29-15-8-2-1-3-9-15)16-10-5-7-13-20(16)30-21/h1-13H,14H2,(H,25,27)(H,26,28)

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)=105.17 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.397 g/mol  logS: -7.29491  SlogP: 4.4921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358542  Sterimol/B1: 2.52047  Sterimol/B2: 3.59663  Sterimol/B3: 3.83575
  Sterimol/B4: 12.1916  Sterimol/L: 17.5064 
 
 Surface and Volume Properties
  Accessible surface: 690.063  Positive charged surface: 359.995  Negative charged surface: 324.363  Volume: 366.625
  Hydrophobic surface: 581.543  Hydrophilic surface: 108.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.