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NCID-ZINC01614914

 MMsINC code: MMs02264689
Type: Neutral
Formula: C12H11F6NO3
SMILES:   FC(F)(F)C(O)(C(F)(F)F)c1cc(ccc1N)C(OCC)=O
InChI:   InChI=1/C12H11F6NO3/c1-2-22-9(20)6-3-4-8(19)7(5-6)10(21,11(13,14)15)12(16,17)18/h3-5,21H,2,19H2,1H3

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Potential Energy
Epot(MMFF94)=116.947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.212 g/mol  logS: -3.7517  SlogP: 3.909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487722  Sterimol/B1: 3.2164  Sterimol/B2: 3.51267  Sterimol/B3: 4.52912
  Sterimol/B4: 4.53859  Sterimol/L: 14.4988 
 
 Surface and Volume Properties
  Accessible surface: 472.824  Positive charged surface: 214.103  Negative charged surface: 258.721  Volume: 238.75
  Hydrophobic surface: 190.981  Hydrophilic surface: 281.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.