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CHEMBRIDGE-ZINC02289285

 MMsINC code: MMs00706247
Type: Neutral
Formula: C16H18F3NO5
SMILES:   FC(F)(F)C(O)(C(OCC)=O)c1cc(C)c(NC(OCC=C)=O)cc1
InChI:   InChI=1/C16H18F3NO5/c1-4-8-25-14(22)20-12-7-6-11(9-10(12)3)15(23,16(17,18)19)13(21)24-5-2/h4,6-7,9,23H,1,5,8H2,2-3H3,(H,20,22)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=89.2949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.316 g/mol  logS: -3.90988  SlogP: 3.77392  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0745936  Sterimol/B1: 2.34216  Sterimol/B2: 2.84637  Sterimol/B3: 5.06053
  Sterimol/B4: 7.04972  Sterimol/L: 19.252 
 
 Surface and Volume Properties
  Accessible surface: 609.542  Positive charged surface: 341.515  Negative charged surface: 268.027  Volume: 309.375
  Hydrophobic surface: 337.75  Hydrophilic surface: 271.792
 
 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.