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NCID-ZINC01631488

 MMsINC code: MMs02276428
Type: Tautomer
Formula: C16H20F3O5P
SMILES:   P(OCC)(OCC)(=O)\C(=C/c1cc(ccc1)C(F)(F)F)\C(OCC)=O
InChI:   InChI=1/C16H20F3O5P/c1-4-22-15(20)14(25(21,23-5-2)24-6-3)11-12-8-7-9-13(10-12)16(17,18)19/h7-11H,4-6H2,1-3H3/b14-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.299 g/mol  logS: -4.397  SlogP: 4.1168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22396  Sterimol/B1: 2.35503  Sterimol/B2: 2.42116  Sterimol/B3: 6.96597
  Sterimol/B4: 8.22102  Sterimol/L: 14.7252 
 
 Surface and Volume Properties
  Accessible surface: 610.054  Positive charged surface: 343.72  Negative charged surface: 266.334  Volume: 325.75
  Hydrophobic surface: 402.498  Hydrophilic surface: 207.556
 
 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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Parent related molecule:


MMs02276427
NCID-ZINC01631488