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ALFAAESAR-ZINC02556476

 MMsINC code: MMs00023621
Type: Neutral
Formula: C5H7F3O2
SMILES:   FC(F)(F)CC(C(O)=O)C
InChI:   InChI=1/C5H7F3O2/c1-3(4(9)10)2-5(6,7)8/h3H,2H2,1H3,(H,9,10)/t3-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.03518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.103 g/mol  logS: -0.95483  SlogP: 2.0794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168548  Sterimol/B1: 2.01485  Sterimol/B2: 2.61482  Sterimol/B3: 3.31296
  Sterimol/B4: 4.84728  Sterimol/L: 9.61106 
 
 Surface and Volume Properties
  Accessible surface: 295.09  Positive charged surface: 135.807  Negative charged surface: 159.282  Volume: 117
  Hydrophobic surface: 88.7481  Hydrophilic surface: 206.3419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00023622
ALFAAESAR-ZINC02556476