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NCID-ZINC01732855

 MMsINC code: MMs02355482
Type: Neutral
Formula: C6H8F3NO3
SMILES:   FC(F)(F)C(=O)NC(C(O)=O)(C)C
InChI:   InChI=1/C6H8F3NO3/c1-5(2,4(12)13)10-3(11)6(7,8)9/h1-2H3,(H,10,11)(H,12,13)

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Potential Energy
Epot(MMFF94)=67.6256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.128 g/mol  logS: -1.49636  SlogP: 0.948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265499  Sterimol/B1: 2.22439  Sterimol/B2: 2.75997  Sterimol/B3: 4.8132
  Sterimol/B4: 4.927  Sterimol/L: 10.1236 
 
 Surface and Volume Properties
  Accessible surface: 342.793  Positive charged surface: 144.658  Negative charged surface: 198.136  Volume: 147.375
  Hydrophobic surface: 84.2334  Hydrophilic surface: 258.5596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02355483
NCID-ZINC01732855