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ENAMINE-ZINC03210614

 MMsINC code: MMs01307446
Type: Neutral
Formula: C13H18F6N+
SMILES:   FC(F)(C(F)C(F)(F)F)C12CC3([NH3+])CC(C1)CC(C2)C3
InChI:   InChI=1/C13H17F6N/c14-9(13(17,18)19)12(15,16)10-2-7-1-8(3-10)5-11(20,4-7)6-10/h7-9H,1-6,20H2/p+1/t7-,8+,9-,10+,11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.282 g/mol  logS: -3.44167  SlogP: 4.3627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.257343  Sterimol/B1: 2.51271  Sterimol/B2: 3.55702  Sterimol/B3: 4.10768
  Sterimol/B4: 6.20642  Sterimol/L: 11.496 
 
 Surface and Volume Properties
  Accessible surface: 425.9  Positive charged surface: 255.046  Negative charged surface: 170.855  Volume: 235.625
  Hydrophobic surface: 217.949  Hydrophilic surface: 207.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01307447
ENAMINE-ZINC03210614