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NCID-ZINC01631487

 MMsINC code: MMs02276426
Type: Neutral
Formula: C14H15F3NO3P
SMILES:   P(OCC)(OCC)(=O)\C(=C/c1ccc(cc1)C(F)(F)F)\C#N
InChI:   InChI=1/C14H15F3NO3P/c1-3-20-22(19,21-4-2)13(10-18)9-11-5-7-12(8-6-11)14(15,16)17/h5-9H,3-4H2,1-2H3/b13-9+

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Potential Energy
Epot(MMFF94)=48.4663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.246 g/mol  logS: -4.03899  SlogP: 4.07728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488267  Sterimol/B1: 2.35293  Sterimol/B2: 2.49516  Sterimol/B3: 4.87131
  Sterimol/B4: 8.08474  Sterimol/L: 15.4133 
 
 Surface and Volume Properties
  Accessible surface: 565.583  Positive charged surface: 275.764  Negative charged surface: 289.819  Volume: 280.375
  Hydrophobic surface: 325.85  Hydrophilic surface: 239.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.