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OAKWOOD-ZINC04299179

 MMsINC code: MMs02552762
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9394 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: 0.111953  Sterimol/B1: 3.15151  Sterimol/B2: 3.41623  Sterimol/B3: 3.59623
  Sterimol/B4: 6.43163  Sterimol/L: 11.9007 
 
 Surface and Volume Properties
  Accessible surface: 447.134  Positive charged surface: 196.38  Negative charged surface: 250.754  Volume: 219.875
  Hydrophobic surface: 199.481  Hydrophilic surface: 247.653
 
 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
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Ions/Tautomers related molecules


MMs02552763
OAKWOOD-ZINC04299179