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PUBCHEM-ZINC05273959

 MMsINC code: MMs03229214
Type: Neutral
Formula: C9H14F3NO3
SMILES:   FC(F)(F)C(=O)NC(CC(C)C)C(OC)=O
InChI:   InChI=1/C9H14F3NO3/c1-5(2)4-6(7(14)16-3)13-8(15)9(10,11)12/h5-6H,4H2,1-3H3,(H,13,15)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=70.4788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.209 g/mol  logS: -2.81369  SlogP: 1.6725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195899  Sterimol/B1: 2.03797  Sterimol/B2: 4.27598  Sterimol/B3: 4.82886
  Sterimol/B4: 6.7304  Sterimol/L: 11.2068 
 
 Surface and Volume Properties
  Accessible surface: 438.666  Positive charged surface: 245.875  Negative charged surface: 192.792  Volume: 204.5
  Hydrophobic surface: 223.49  Hydrophilic surface: 215.176
 
 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.