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


KEYORGANICS-ZINC04092337

 MMsINC code: MMs02122552
Type: Neutral
Formula: C12H16F3NO2
SMILES:   FC(F)(F)C(O)CNC(Cc1ccccc1)CO
InChI:   InChI=1/C12H16F3NO2/c13-12(14,15)11(18)7-16-10(8-17)6-9-4-2-1-3-5-9/h1-5,10-11,16-18H,6-8H2/t10-,11-/m1/s1

Download   format file 
Drug Similarity  |  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)=77.7879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.259 g/mol  logS: -1.86476  SlogP: 1.52267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165483  Sterimol/B1: 2.81676  Sterimol/B2: 3.32534  Sterimol/B3: 3.53614
  Sterimol/B4: 7.16551  Sterimol/L: 11.7284 
 
 Surface and Volume Properties
  Accessible surface: 470.789  Positive charged surface: 253.499  Negative charged surface: 217.29  Volume: 230
  Hydrophobic surface: 279.926  Hydrophilic surface: 190.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02122553
KEYORGANICS-ZINC04092337