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AURORAFEINCHEMIE-ZINC06666728

 MMsINC code: MMs00479117
Type: Neutral
Formula: C13H16FN
SMILES:   Fc1ccc(cc1)C(C(C)(C)C)(C#N)C
InChI:   InChI=1/C13H16FN/c1-12(2,3)13(4,9-15)10-5-7-11(14)8-6-10/h5-8H,1-4H3/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=156.998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.276 g/mol  logS: -4.04146  SlogP: 3.65308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238362  Sterimol/B1: 3.80582  Sterimol/B2: 3.98755  Sterimol/B3: 3.99913
  Sterimol/B4: 4.05924  Sterimol/L: 11.3719 
 
 Surface and Volume Properties
  Accessible surface: 395.937  Positive charged surface: 201.327  Negative charged surface: 194.61  Volume: 211
  Hydrophobic surface: 283.814  Hydrophilic surface: 112.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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: no related molecules available.