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NCID-ZINC01650596

 MMsINC code: MMs02290252
Type: Neutral
Formula: C12H12F3NO2
SMILES:   FC(F)(F)c1ccc(cc1)C1N(C)C(=O)C(O)C1
InChI:   InChI=1/C12H12F3NO2/c1-16-9(6-10(17)11(16)18)7-2-4-8(5-3-7)12(13,14)15/h2-5,9-10,17H,6H2,1H3/t9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=56.8097 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: 0.155911  Sterimol/B1: 2.15718  Sterimol/B2: 2.60875  Sterimol/B3: 4.39311
  Sterimol/B4: 6.06545  Sterimol/L: 12.6088 
 
 Surface and Volume Properties
  Accessible surface: 435.634  Positive charged surface: 229.681  Negative charged surface: 205.953  Volume: 217.25
  Hydrophobic surface: 243.558  Hydrophilic surface: 192.076
 
 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.