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APOLLO-ZINC02584267

 MMsINC code: MMs00055604
Type: Ionized
Formula: C7H3Br2FNO2-
SMILES:   Brc1cc(Br)c(F)c(C(=O)[O-])c1N
InChI:   InChI=1/C7H4Br2FNO2/c8-2-1-3(9)6(11)4(5(2)10)7(12)13/h1H,11H2,(H,12,13)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.0994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.912 g/mol  logS: -3.81137  SlogP: 1.2964  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.77742e-07  Sterimol/B1: 2.16654  Sterimol/B2: 2.16698  Sterimol/B3: 4.71921
  Sterimol/B4: 5.37158  Sterimol/L: 10.4708 
 
 Surface and Volume Properties
  Accessible surface: 371.121  Positive charged surface: 89.8392  Negative charged surface: 281.282  Volume: 181.5
  Hydrophobic surface: 254.925  Hydrophilic surface: 116.196
 
 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:


MMs00055603
APOLLO-ZINC02584267