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APOLLO-ZINC00165668

 MMsINC code: MMs00047828
Type: Ionized
Formula: C7H4BrFNO2-
SMILES:   Brc1cc(F)cc(C(=O)[O-])c1N
InChI:   InChI=1/C7H5BrFNO2/c8-5-2-3(9)1-4(6(5)10)7(11)12/h1-2H,10H2,(H,11,12)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.8017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.016 g/mol  logS: -2.72098  SlogP: 0.5339  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.71832e-08  Sterimol/B1: 2.16594  Sterimol/B2: 2.16606  Sterimol/B3: 2.85486
  Sterimol/B4: 6.80774  Sterimol/L: 9.28448 
 
 Surface and Volume Properties
  Accessible surface: 333.775  Positive charged surface: 105.564  Negative charged surface: 228.211  Volume: 156.25
  Hydrophobic surface: 216.254  Hydrophilic surface: 117.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs00047827
APOLLO-ZINC00165668