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NCID-ZINC01650591

 MMsINC code: MMs02290247
Type: Neutral
Formula: C12H12F3NO2
SMILES:   FC(F)(F)c1cc(ccc1)C1N(C)C(=O)C(O)C1
InChI:   InChI=1/C12H12F3NO2/c1-16-9(6-10(17)11(16)18)7-3-2-4-8(5-7)12(13,14)15/h2-5,9-10,17H,6H2,1H3/t9-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=57.64 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.227 g/mol  logS: -2.62964  SlogP: 2.3765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15222  Sterimol/B1: 2.20697  Sterimol/B2: 2.24281  Sterimol/B3: 4.71987
  Sterimol/B4: 5.71712  Sterimol/L: 12.7192 
 
 Surface and Volume Properties
  Accessible surface: 436.898  Positive charged surface: 229.647  Negative charged surface: 207.251  Volume: 217.25
  Hydrophobic surface: 244.98  Hydrophilic surface: 191.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.