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PUBCHEM-ZINC02770291

 MMsINC code: MMs02921204
Type: Neutral
Formula: C14H13F3N2O4
SMILES:   FC(F)(F)C(O)(CC(=O)Nc1ccc(cc1)C#N)C(OCC)=O
InChI:   InChI=1/C14H13F3N2O4/c1-2-23-12(21)13(22,14(15,16)17)7-11(20)19-10-5-3-9(8-18)4-6-10/h3-6,22H,2,7H2,1H3,(H,19,20)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=64.1934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.262 g/mol  logS: -3.43565  SlogP: 2.16328  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0844259  Sterimol/B1: 2.32246  Sterimol/B2: 3.21527  Sterimol/B3: 3.66826
  Sterimol/B4: 8.03003  Sterimol/L: 15.3696 
 
 Surface and Volume Properties
  Accessible surface: 541.266  Positive charged surface: 272.255  Negative charged surface: 269.01  Volume: 270.625
  Hydrophobic surface: 268.386  Hydrophilic surface: 272.88
 
 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.