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IBS-ZINC02316788

 MMsINC code: MMs01830805
Type: Neutral
Formula: C17H14F3O3P
SMILES:   P(OC)(=O)(C(O)(C(F)(F)F)c1ccccc1)C#Cc1ccccc1
InChI:   InChI=1/C17H14F3O3P/c1-23-24(22,13-12-14-8-4-2-5-9-14)16(21,17(18,19)20)15-10-6-3-7-11-15/h2-11,21H,1H3/t16-,24-/m0/s1

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Potential Energy
Epot(MMFF94)=93.4526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.264 g/mol  logS: -4.81323  SlogP: 3.98891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772103  Sterimol/B1: 2.32232  Sterimol/B2: 3.25478  Sterimol/B3: 4.34927
  Sterimol/B4: 7.83683  Sterimol/L: 17.2845 
 
 Surface and Volume Properties
  Accessible surface: 565.4  Positive charged surface: 288.278  Negative charged surface: 277.122  Volume: 302.5
  Hydrophobic surface: 441.546  Hydrophilic surface: 123.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.