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


NCID-ZINC05833941

 MMsINC code: MMs02504233
Type: Neutral
Formula: C17H14F2N2O5
SMILES:   Fc1cc(cc(F)c1)C#CC1=CN(C2OC(CO)C(O)C2)C(=O)NC1=O
InChI:   InChI=1/C17H14F2N2O5/c18-11-3-9(4-12(19)5-11)1-2-10-7-21(17(25)20-16(10)24)15-6-13(23)14(8-22)26-15/h3-5,7,13-15,22-23H,6,8H2,(H,20,24,25)/t13-,14-,15-/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)=30.955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.304 g/mol  logS: -3.57165  SlogP: 0.220208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358683  Sterimol/B1: 3.3814  Sterimol/B2: 3.7149  Sterimol/B3: 5.22756
  Sterimol/B4: 6.48657  Sterimol/L: 16.3023 
 
 Surface and Volume Properties
  Accessible surface: 595.561  Positive charged surface: 335.605  Negative charged surface: 259.955  Volume: 303
  Hydrophobic surface: 387.614  Hydrophilic surface: 207.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.