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


KEYORGANICS-ZINC04060911

 MMsINC code: MMs02120824
Type: Neutral
Formula: C9H17F3N2O2
SMILES:   FC(F)(F)C(O)CNCCN1CCOCC1
InChI:   InChI=1/C9H17F3N2O2/c10-9(11,12)8(15)7-13-1-2-14-3-5-16-6-4-14/h8,13,15H,1-7H2/t8-/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)=70.3911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.241 g/mol  logS: -0.4273  SlogP: 0.2513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497289  Sterimol/B1: 2.45934  Sterimol/B2: 2.83187  Sterimol/B3: 3.16999
  Sterimol/B4: 5.24099  Sterimol/L: 14.7245 
 
 Surface and Volume Properties
  Accessible surface: 444.926  Positive charged surface: 311.308  Negative charged surface: 133.618  Volume: 211.25
  Hydrophobic surface: 273.453  Hydrophilic surface: 171.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02120825
KEYORGANICS-ZINC04060911