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ENAMINE-ZINC03210614

 MMsINC code: MMs01307447
Type: Tautomer
Formula: C13H17F6N
SMILES:   FC(F)(C(F)C(F)(F)F)C12CC3(N)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/t7-,8+,9-,10+,11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.274 g/mol  logS: -3.46606  SlogP: 5.0795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246442  Sterimol/B1: 2.29932  Sterimol/B2: 3.59245  Sterimol/B3: 3.88672
  Sterimol/B4: 5.96358  Sterimol/L: 11.9126 
 
 Surface and Volume Properties
  Accessible surface: 417.765  Positive charged surface: 226.701  Negative charged surface: 191.063  Volume: 232.5
  Hydrophobic surface: 213.159  Hydrophilic surface: 204.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01307446
ENAMINE-ZINC03210614