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


IBS-ZINC02310158

 MMsINC code: MMs01829263
Type: Neutral
Formula: C18H15ClFN3O4
SMILES:   Clc1nc(Oc2ccc(cc2OCC)\C=C(/C#N)\C(OCC)=O)c(F)cn1
InChI:   InChI=1/C18H15ClFN3O4/c1-3-25-15-8-11(7-12(9-21)17(24)26-4-2)5-6-14(15)27-16-13(20)10-22-18(19)23-16/h5-8,10H,3-4H2,1-2H3/b12-7+

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)=86.0891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.786 g/mol  logS: -5.99203  SlogP: 3.93018  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0531483  Sterimol/B1: 2.51172  Sterimol/B2: 3.72412  Sterimol/B3: 5.81916
  Sterimol/B4: 7.99927  Sterimol/L: 19.0408 
 
 Surface and Volume Properties
  Accessible surface: 665.097  Positive charged surface: 374.587  Negative charged surface: 290.51  Volume: 338.875
  Hydrophobic surface: 490.603  Hydrophilic surface: 174.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.