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IBS-ZINC04327991

 MMsINC code: MMs01884880
Type: Neutral
Formula: C16H20F3O3P
SMILES:   P(OCC)(=O)(C(O)(C(F)(F)F)c1ccccc1)C#CC(C)(C)C
InChI:   InChI=1/C16H20F3O3P/c1-5-22-23(21,12-11-14(2,3)4)15(20,16(17,18)19)13-9-7-6-8-10-13/h6-10,20H,5H2,1-4H3/t15-,23+/m0/s1

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Potential Energy
Epot(MMFF94)=93.0895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.301 g/mol  logS: -4.92556  SlogP: 4.37681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.263622  Sterimol/B1: 2.3007  Sterimol/B2: 2.328  Sterimol/B3: 6.80454
  Sterimol/B4: 8.1612  Sterimol/L: 12.56 
 
 Surface and Volume Properties
  Accessible surface: 548.824  Positive charged surface: 294.999  Negative charged surface: 253.824  Volume: 308.875
  Hydrophobic surface: 341.419  Hydrophilic surface: 207.405
 
 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.