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CHEMSTAR-ZINC02345448

 MMsINC code: MMs01081099
Type: Neutral
Formula: C22H19F3N2O4
SMILES:   FC(F)(F)C(O)(C(OC)=O)c1cc(C)c(NC(=O)Nc2cc3c(cc2)cccc3)cc1
InChI:   InChI=1/C22H19F3N2O4/c1-13-11-16(21(30,19(28)31-2)22(23,24)25)8-10-18(13)27-20(29)26-17-9-7-14-5-3-4-6-15(14)12-17/h3-12,30H,1-2H3,(H2,26,27,29)/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=130.301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.398 g/mol  logS: -6.55258  SlogP: 5.44652  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0572391  Sterimol/B1: 2.06756  Sterimol/B2: 4.52517  Sterimol/B3: 4.539
  Sterimol/B4: 8.50595  Sterimol/L: 18.8843 
 
 Surface and Volume Properties
  Accessible surface: 678.215  Positive charged surface: 363.667  Negative charged surface: 302.017  Volume: 369.5
  Hydrophobic surface: 484.61  Hydrophilic surface: 193.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.