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PUBCHEM-ZINC03676931

 MMsINC code: MMs03039061
Type: Neutral
Formula: C8H7BrFNO2
SMILES:   Brc1ccc(F)cc1C(N)C(O)=O
InChI:   InChI=1/C8H7BrFNO2/c9-6-2-1-4(10)3-5(6)7(11)8(12)13/h1-3,7H,11H2,(H,12,13)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=51.1057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.051 g/mol  logS: -2.43101  SlogP: 1.7681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177237  Sterimol/B1: 2.88532  Sterimol/B2: 3.56643  Sterimol/B3: 3.77981
  Sterimol/B4: 4.62383  Sterimol/L: 9.7189 
 
 Surface and Volume Properties
  Accessible surface: 361.014  Positive charged surface: 156.776  Negative charged surface: 204.238  Volume: 173.875
  Hydrophobic surface: 229.174  Hydrophilic surface: 131.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03039062
PUBCHEM-ZINC03676931