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APOLLO-ZINC02506843

 MMsINC code: MMs00052312
Type: Neutral
Formula: C7H3BrF2O2
SMILES:   Brc1cc(F)c(C(O)=O)c(F)c1
InChI:   InChI=1/C7H3BrF2O2/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2H,(H,11,12)

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Potential Energy
Epot(MMFF94)=13.2568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.999 g/mol  logS: -3.03463  SlogP: 2.4255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483546  Sterimol/B1: 2.64251  Sterimol/B2: 2.67823  Sterimol/B3: 3.09174
  Sterimol/B4: 5.08088  Sterimol/L: 11.3099 
 
 Surface and Volume Properties
  Accessible surface: 341.034  Positive charged surface: 99.9781  Negative charged surface: 241.056  Volume: 149.25
  Hydrophobic surface: 248.096  Hydrophilic surface: 92.938
 
 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


MMs00052313
APOLLO-ZINC02506843