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ASINEX-ZINC00236354

 MMsINC code: MMs00095862
Type: Neutral
Formula: C12H11F4NO3
SMILES:   FC(F)(C(F)F)C1(ON=C(C1)c1cc(ccc1O)C)O
InChI:   InChI=1/C12H11F4NO3/c1-6-2-3-9(18)7(4-6)8-5-11(19,20-17-8)12(15,16)10(13)14/h2-4,10,18-19H,5H2,1H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=83.2084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.216 g/mol  logS: -3.14494  SlogP: 3.25382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486044  Sterimol/B1: 2.21574  Sterimol/B2: 3.39185  Sterimol/B3: 3.44312
  Sterimol/B4: 6.75808  Sterimol/L: 14.1031 
 
 Surface and Volume Properties
  Accessible surface: 458.637  Positive charged surface: 210.017  Negative charged surface: 248.62  Volume: 227.375
  Hydrophobic surface: 230.994  Hydrophilic surface: 227.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.