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


APOLLO-ZINC01598116

 MMsINC code: MMs00049572
Type: Neutral
Formula: C9H6F5NO2
SMILES:   Fc1c(CC(N)C(O)=O)c(F)c(F)c(F)c1F
InChI:   InChI=1/C9H6F5NO2/c10-4-2(1-3(15)9(16)17)5(11)7(13)8(14)6(4)12/h3H,1,15H2,(H,16,17)/t3-/m1/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)=41.9881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.142 g/mol  logS: -2.58201  SlogP: 1.33647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742502  Sterimol/B1: 2.1915  Sterimol/B2: 3.82796  Sterimol/B3: 3.83571
  Sterimol/B4: 3.8428  Sterimol/L: 12.086 
 
 Surface and Volume Properties
  Accessible surface: 384.009  Positive charged surface: 161.767  Negative charged surface: 222.242  Volume: 177.125
  Hydrophobic surface: 248.045  Hydrophilic surface: 135.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.