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PUBCHEM-ZINC05651934

 MMsINC code: MMs03337953
Type: Neutral
Formula: C13H11F7NO3P
SMILES:   P(OCC)(OCC)(=O)C(C#N)c1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChI:   InChI=1/C13H11F7NO3P/c1-3-23-25(22,24-4-2)6(5-21)7-9(14)11(16)8(13(18,19)20)12(17)10(7)15/h6H,3-4H2,1-2H3/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=25.9243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.195 g/mol  logS: -4.64754  SlogP: 4.42938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866656  Sterimol/B1: 2.25438  Sterimol/B2: 3.74273  Sterimol/B3: 4.96678
  Sterimol/B4: 8.03115  Sterimol/L: 15.0635 
 
 Surface and Volume Properties
  Accessible surface: 549.364  Positive charged surface: 247.309  Negative charged surface: 302.054  Volume: 279.5
  Hydrophobic surface: 313.344  Hydrophilic surface: 236.02
 
 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.