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ALFAAESAR-ZINC02168466

 MMsINC code: MMs00022712
Type: Neutral
Formula: C6H9F3O3
SMILES:   FC(F)(F)C(O)CC(OCC)=O
InChI:   InChI=1/C6H9F3O3/c1-2-12-5(11)3-4(10)6(7,8)9/h4,10H,2-3H2,1H3/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.6738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.129 g/mol  logS: -1.08829  SlogP: 1.2827  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0725091  Sterimol/B1: 2.55821  Sterimol/B2: 2.69526  Sterimol/B3: 3.03475
  Sterimol/B4: 3.72505  Sterimol/L: 12.3491 
 
 Surface and Volume Properties
  Accessible surface: 354.632  Positive charged surface: 186.223  Negative charged surface: 168.409  Volume: 145
  Hydrophobic surface: 154.76  Hydrophilic surface: 199.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00022713
ALFAAESAR-ZINC02168466