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CHEMSTAR-ZINC03161565

 MMsINC code: MMs01085066
Type: Neutral
Formula: C8H12F3NO3
SMILES:   FC(F)(F)C(NC(=O)CC)C(OCC)=O
InChI:   InChI=1/C8H12F3NO3/c1-3-5(13)12-6(8(9,10)11)7(14)15-4-2/h6H,3-4H2,1-2H3,(H,12,13)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=26.1135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.182 g/mol  logS: -1.79061  SlogP: 1.4265  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0559778  Sterimol/B1: 2.53646  Sterimol/B2: 3.00502  Sterimol/B3: 3.84171
  Sterimol/B4: 4.34104  Sterimol/L: 14.4111 
 
 Surface and Volume Properties
  Accessible surface: 421.658  Positive charged surface: 244.987  Negative charged surface: 176.67  Volume: 187.125
  Hydrophobic surface: 220.878  Hydrophilic surface: 200.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.