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APOLLO-ZINC04329272

 MMsINC code: MMs00059004
Type: Neutral
Formula: C4H6BrF3O
SMILES:   BrC(C(O)C(F)(F)F)C
InChI:   InChI=1/C4H6BrF3O/c1-2(5)3(9)4(6,7)8/h2-3,9H,1H3/t2-,3-/m0/s1

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Potential Energy
Epot(MMFF94)=38.886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.989 g/mol  logS: -1.89173  SlogP: 2.5328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220151  Sterimol/B1: 2.93281  Sterimol/B2: 2.96682  Sterimol/B3: 3.34018
  Sterimol/B4: 4.6461  Sterimol/L: 8.59694 
 
 Surface and Volume Properties
  Accessible surface: 295.124  Positive charged surface: 99.9439  Negative charged surface: 195.18  Volume: 124.75
  Hydrophobic surface: 72.6516  Hydrophilic surface: 222.4724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs00059005
APOLLO-ZINC04329272