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MAYBRIDGE-ZINC03103530

 MMsINC code: MMs02160226
Type: Neutral
Formula: C17H14F3NO4
SMILES:   FC(F)(F)C(O)(C(OC)=O)c1ccc(\N=C\c2ccccc2O)cc1
InChI:   InChI=1/C17H14F3NO4/c1-25-15(23)16(24,17(18,19)20)12-6-8-13(9-7-12)21-10-11-4-2-3-5-14(11)22/h2-10,22,24H,1H3/b21-10+/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=115.172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.296 g/mol  logS: -4.20985  SlogP: 3.7971  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0516061  Sterimol/B1: 2.06237  Sterimol/B2: 2.2071  Sterimol/B3: 4.91941
  Sterimol/B4: 6.01381  Sterimol/L: 17.7917 
 
 Surface and Volume Properties
  Accessible surface: 568.525  Positive charged surface: 310.99  Negative charged surface: 257.535  Volume: 294.75
  Hydrophobic surface: 376.12  Hydrophilic surface: 192.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.