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


OAKWOOD-ZINC04299180

 MMsINC code: MMs02552764
Type: Neutral
Formula: C12H12F6N+
SMILES:   FC(F)(F)c1cc(cc(c1)C(F)(F)F)C1[NH2+]CCC1
InChI:   InChI=1/C12H11F6N/c13-11(14,15)8-4-7(10-2-1-3-19-10)5-9(6-8)12(16,17)18/h4-6,10,19H,1-3H2/p+1/t10-/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)=48.2557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.223 g/mol  logS: -3.76647  SlogP: 3.841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111793  Sterimol/B1: 3.18489  Sterimol/B2: 3.23192  Sterimol/B3: 3.49654
  Sterimol/B4: 6.3801  Sterimol/L: 11.8989 
 
 Surface and Volume Properties
  Accessible surface: 447.236  Positive charged surface: 196.258  Negative charged surface: 250.978  Volume: 219.5
  Hydrophobic surface: 197.176  Hydrophilic surface: 250.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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


MMs02552765
OAKWOOD-ZINC04299180