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PHARMEK-ZINC00991681

 MMsINC code: MMs02618418
Type: Neutral
Formula: C14H11BrO4S
SMILES:   Brc1cc(ccc1OC)C(=O)COC(=O)c1sccc1
InChI:   InChI=1/C14H11BrO4S/c1-18-12-5-4-9(7-10(12)15)11(16)8-19-14(17)13-3-2-6-20-13/h2-7H,8H2,1H3

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Potential Energy
Epot(MMFF94)=68.7607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.208 g/mol  logS: -4.8133  SlogP: 3.5589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00476519  Sterimol/B1: 2.37452  Sterimol/B2: 2.37607  Sterimol/B3: 3.57208
  Sterimol/B4: 5.6917  Sterimol/L: 18.4225 
 
 Surface and Volume Properties
  Accessible surface: 543.494  Positive charged surface: 249.259  Negative charged surface: 294.235  Volume: 278
  Hydrophobic surface: 463.89  Hydrophilic surface: 79.604
 
 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.