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PUBCHEM-ZINC06093494

 MMsINC code: MMs03539720
Type: Neutral
Formula: C7H5Br3O3
SMILES:   BrC(Br)(Br)COC(=O)c1occc1
InChI:   InChI=1/C7H5Br3O3/c8-7(9,10)4-13-6(11)5-2-1-3-12-5/h1-3H,4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.3171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.826 g/mol  logS: -4.91069  SlogP: 3.6948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439417  Sterimol/B1: 3.69299  Sterimol/B2: 3.76946  Sterimol/B3: 3.77273
  Sterimol/B4: 3.85502  Sterimol/L: 13.5088 
 
 Surface and Volume Properties
  Accessible surface: 437.285  Positive charged surface: 108.429  Negative charged surface: 328.856  Volume: 214.25
  Hydrophobic surface: 173.934  Hydrophilic surface: 263.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.