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APOLLO-ZINC02525217

 MMsINC code: MMs00052653
Type: Neutral
Formula: C6H3BrFIO
SMILES:   Ic1cc(O)c(F)cc1Br
InChI:   InChI=1/C6H3BrFIO/c7-3-1-4(8)6(10)2-5(3)9/h1-2,10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.7446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.895 g/mol  logS: -3.39982  SlogP: 2.8984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129455  Sterimol/B1: 2.21233  Sterimol/B2: 2.50367  Sterimol/B3: 3.5087
  Sterimol/B4: 5.19217  Sterimol/L: 9.76359 
 
 Surface and Volume Properties
  Accessible surface: 343.151  Positive charged surface: 92.8423  Negative charged surface: 250.309  Volume: 157.625
  Hydrophobic surface: 292.724  Hydrophilic surface: 50.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.