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


NCID-ZINC05833959

 MMsINC code: MMs02504243
Type: Neutral
Formula: C17H15FN2O5
SMILES:   Fc1ccc(cc1)C#CC1=CN(C2OC(CO)C(O)C2)C(=O)NC1=O
InChI:   InChI=1/C17H15FN2O5/c18-12-5-2-10(3-6-12)1-4-11-8-20(17(24)19-16(11)23)15-7-13(22)14(9-21)25-15/h2-3,5-6,8,13-15,21-22H,7,9H2,(H,19,23,24)/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)=38.8728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.314 g/mol  logS: -3.27667  SlogP: 0.081108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358118  Sterimol/B1: 3.38156  Sterimol/B2: 3.71233  Sterimol/B3: 5.21448
  Sterimol/B4: 6.50267  Sterimol/L: 16.5296 
 
 Surface and Volume Properties
  Accessible surface: 588.169  Positive charged surface: 345.253  Negative charged surface: 242.916  Volume: 300.125
  Hydrophobic surface: 380.104  Hydrophilic surface: 208.065
 
 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.