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CHEMSTAR-ZINC02273221

 MMsINC code: MMs01080746
Type: Neutral
Formula: C18H16F3NO4
SMILES:   FC(F)(F)C(O)(C(OC)=O)c1cc(C)c(\N=C\c2ccccc2O)cc1
InChI:   InChI=1/C18H16F3NO4/c1-11-9-13(17(25,16(24)26-2)18(19,20)21)7-8-14(11)22-10-12-5-3-4-6-15(12)23/h3-10,23,25H,1-2H3/b22-10+/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=119.368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.323 g/mol  logS: -4.37032  SlogP: 4.10552  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0699316  Sterimol/B1: 2.31848  Sterimol/B2: 2.36114  Sterimol/B3: 5.42427
  Sterimol/B4: 6.82846  Sterimol/L: 17.8439 
 
 Surface and Volume Properties
  Accessible surface: 586.82  Positive charged surface: 333.66  Negative charged surface: 253.16  Volume: 314
  Hydrophobic surface: 401.503  Hydrophilic surface: 185.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.