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PUBCHEM-ZINC05334467

 MMsINC code: MMs03242887
Type: Neutral
Formula: C14H17F3NO3P
SMILES:   P(OCC)(OCC)(=O)C(CC#N)c1ccc(cc1)C(F)(F)F
InChI:   InChI=1/C14H17F3NO3P/c1-3-20-22(19,21-4-2)13(9-10-18)11-5-7-12(8-6-11)14(15,16)17/h5-8,13H,3-4,9H2,1-2H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=46.5975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.262 g/mol  logS: -3.34954  SlogP: 4.26308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107149  Sterimol/B1: 2.34252  Sterimol/B2: 3.36494  Sterimol/B3: 4.24989
  Sterimol/B4: 9.16085  Sterimol/L: 15.1918 
 
 Surface and Volume Properties
  Accessible surface: 547.777  Positive charged surface: 300.331  Negative charged surface: 247.445  Volume: 285.875
  Hydrophobic surface: 320.724  Hydrophilic surface: 227.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.