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AURORAFEINCHEMIE-ZINC06666727

 MMsINC code: MMs00479116
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-/m0/s1

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Potential Energy
Epot(MMFF94)=123.42 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: 0.234492  Sterimol/B1: 2.28219  Sterimol/B2: 2.84404  Sterimol/B3: 5.23846
  Sterimol/B4: 5.71102  Sterimol/L: 11.3789 
 
 Surface and Volume Properties
  Accessible surface: 395.392  Positive charged surface: 205.438  Negative charged surface: 189.954  Volume: 212.125
  Hydrophobic surface: 285.935  Hydrophilic surface: 109.457
 
 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.