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APOLLO-ZINC02516783

 MMsINC code: MMs00052572
Type: Neutral
Formula: C7H4BrFO2
SMILES:   Brc1cc(C(O)=O)c(F)cc1
InChI:   InChI=1/C7H4BrFO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)

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Potential Energy
Epot(MMFF94)=18.2737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.009 g/mol  logS: -2.73965  SlogP: 2.2864  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.43744e-07  Sterimol/B1: 2.16567  Sterimol/B2: 2.16633  Sterimol/B3: 4.01287
  Sterimol/B4: 5.01133  Sterimol/L: 9.80665 
 
 Surface and Volume Properties
  Accessible surface: 332.444  Positive charged surface: 122.077  Negative charged surface: 210.367  Volume: 147.125
  Hydrophobic surface: 240.174  Hydrophilic surface: 92.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs00052573
APOLLO-ZINC02516783