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PUBCHEM-ZINC05854272

 MMsINC code: MMs03418695
Type: Neutral
Formula: C14H13F4NO3
SMILES:   Fc1cc2c(NC(OC2(OCC=C(C)C)C(F)(F)F)=O)cc1
InChI:   InChI=1/C14H13F4NO3/c1-8(2)5-6-21-13(14(16,17)18)10-7-9(15)3-4-11(10)19-12(20)22-13/h3-5,7H,6H2,1-2H3,(H,19,20)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=55.5862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.254 g/mol  logS: -4.51979  SlogP: 4.8171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178093  Sterimol/B1: 2.27839  Sterimol/B2: 4.45649  Sterimol/B3: 5.93385
  Sterimol/B4: 6.11681  Sterimol/L: 12.9674 
 
 Surface and Volume Properties
  Accessible surface: 498.97  Positive charged surface: 230.879  Negative charged surface: 268.091  Volume: 257
  Hydrophobic surface: 311.412  Hydrophilic surface: 187.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.