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SIAL-ZINC00409261

 MMsINC code: MMs03912998
Type: Neutral
Formula: C6H3BrFI
SMILES:   Ic1ccc(Br)cc1F
InChI:   InChI=1/C6H3BrFI/c7-4-1-2-6(9)5(8)3-4/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.4791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.896 g/mol  logS: -3.76177  SlogP: 3.1928  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.31157e-07  Sterimol/B1: 2.35689  Sterimol/B2: 2.35911  Sterimol/B3: 2.53239
  Sterimol/B4: 4.93546  Sterimol/L: 11.2649 
 
 Surface and Volume Properties
  Accessible surface: 339.19  Positive charged surface: 72.8933  Negative charged surface: 266.297  Volume: 153.75
  Hydrophobic surface: 339.19  Hydrophilic surface: 0
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: no related molecules available.