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PUBCHEM-ZINC03676931

 MMsINC code: MMs03039062
Type: Ionized
Formula: C8H6BrFNO2-
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)/p-1/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=54.5029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.043 g/mol  logS: -2.69146  SlogP: 0.4334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137847  Sterimol/B1: 3.27633  Sterimol/B2: 3.78348  Sterimol/B3: 4.02187
  Sterimol/B4: 5.6405  Sterimol/L: 10.4134 
 
 Surface and Volume Properties
  Accessible surface: 365.352  Positive charged surface: 124.398  Negative charged surface: 240.954  Volume: 173.375
  Hydrophobic surface: 235.844  Hydrophilic surface: 129.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03039061
PUBCHEM-ZINC03676931