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PUBCHEM-ZINC05651134

 MMsINC code: MMs03337402
Type: Neutral
Formula: C14H16F3NO2
SMILES:   FC(F)(F)c1cc(ccc1)\C=C/C(=O)NCC(O)CC
InChI:   InChI=1/C14H16F3NO2/c1-2-12(19)9-18-13(20)7-6-10-4-3-5-11(8-10)14(15,16)17/h3-8,12,19H,2,9H2,1H3,(H,18,20)/b7-6-/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=70.8468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.281 g/mol  logS: -3.41982  SlogP: 2.9172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634907  Sterimol/B1: 3.34517  Sterimol/B2: 3.5905  Sterimol/B3: 4.33216
  Sterimol/B4: 5.47311  Sterimol/L: 14.7346 
 
 Surface and Volume Properties
  Accessible surface: 508.908  Positive charged surface: 275.801  Negative charged surface: 233.107  Volume: 255.5
  Hydrophobic surface: 324.457  Hydrophilic surface: 184.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.