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KEYORGANICS-ZINC01388787

 MMsINC code: MMs02098198
Type: Neutral
Formula: C18H15F3N2O2
SMILES:   FC(F)(F)c1cc(Oc2n(nc(-c3ccccc3)c2CO)C)ccc1
InChI:   InChI=1/C18H15F3N2O2/c1-23-17(25-14-9-5-8-13(10-14)18(19,20)21)15(11-24)16(22-23)12-6-3-2-4-7-12/h2-10,24H,11H2,1H3

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Potential Energy
Epot(MMFF94)=86.1939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.324 g/mol  logS: -5.03165  SlogP: 5.3276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116742  Sterimol/B1: 2.27595  Sterimol/B2: 2.2786  Sterimol/B3: 5.84041
  Sterimol/B4: 7.63935  Sterimol/L: 16.4286 
 
 Surface and Volume Properties
  Accessible surface: 567.746  Positive charged surface: 298.294  Negative charged surface: 269.452  Volume: 305.5
  Hydrophobic surface: 391.297  Hydrophilic surface: 176.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.