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PUBCHEM-ZINC04549601

 MMsINC code: MMs03132367
Type: Neutral
Formula: C15H13BrO4S
SMILES:   Brc1cc(ccc1OC)C(=O)COC(=O)Cc1sccc1
InChI:   InChI=1/C15H13BrO4S/c1-19-14-5-4-10(7-12(14)16)13(17)9-20-15(18)8-11-3-2-6-21-11/h2-7H,8-9H2,1H3

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Potential Energy
Epot(MMFF94)=72.869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.235 g/mol  logS: -4.87477  SlogP: 3.48777  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0201375  Sterimol/B1: 3.30025  Sterimol/B2: 3.91151  Sterimol/B3: 4.4803
  Sterimol/B4: 5.13526  Sterimol/L: 18.8793 
 
 Surface and Volume Properties
  Accessible surface: 579.51  Positive charged surface: 293.559  Negative charged surface: 285.952  Volume: 294.625
  Hydrophobic surface: 504.579  Hydrophilic surface: 74.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.