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ALFAAESAR-ZINC02040700

 MMsINC code: MMs00022508
Type: Neutral
Formula: C3H5F3O
SMILES:   FC(F)(F)C(O)C
InChI:   InChI=1/C3H5F3O/c1-2(7)3(4,5)6/h2,7H,1H3/t2-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.066 g/mol  logS: -0.7982  SlogP: 1.3494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.306697  Sterimol/B1: 2.40532  Sterimol/B2: 2.90913  Sterimol/B3: 2.91487
  Sterimol/B4: 4.05436  Sterimol/L: 7.35089 
 
 Surface and Volume Properties
  Accessible surface: 242.997  Positive charged surface: 104.432  Negative charged surface: 138.565  Volume: 81.5
  Hydrophobic surface: 71.3821  Hydrophilic surface: 171.6149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs00022509
ALFAAESAR-ZINC02040700