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APOLLO-ZINC00168084

 MMsINC code: MMs00048330
Type: Neutral
Formula: C13H13F3N2O2
SMILES:   FC(F)(F)c1nn(C)c(Oc2ccc(cc2)C)c1CO
InChI:   InChI=1/C13H13F3N2O2/c1-8-3-5-9(6-4-8)20-12-10(7-19)11(13(14,15)16)17-18(12)2/h3-6,19H,7H2,1-2H3

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Potential Energy
Epot(MMFF94)=77.2645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.253 g/mol  logS: -3.26331  SlogP: 3.96902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168032  Sterimol/B1: 2.81406  Sterimol/B2: 3.9078  Sterimol/B3: 5.24565
  Sterimol/B4: 5.79336  Sterimol/L: 13.9624 
 
 Surface and Volume Properties
  Accessible surface: 485.799  Positive charged surface: 265.324  Negative charged surface: 220.474  Volume: 243.375
  Hydrophobic surface: 311.425  Hydrophilic surface: 174.374
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.