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PUBCHEM-ZINC02775165

 MMsINC code: MMs02922320
Type: Neutral
Formula: C12H11BrO4
SMILES:   Brc1ccc(cc1)\C=C\C(OCC(OC)=O)=O
InChI:   InChI=1/C12H11BrO4/c1-16-12(15)8-17-11(14)7-4-9-2-5-10(13)6-3-9/h2-7H,8H2,1H3/b7-4+

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Potential Energy
Epot(MMFF94)=46.7974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.12 g/mol  logS: -3.77099  SlogP: 2.1785  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00591574  Sterimol/B1: 2.3755  Sterimol/B2: 2.37552  Sterimol/B3: 3.47605
  Sterimol/B4: 4.59044  Sterimol/L: 18.375 
 
 Surface and Volume Properties
  Accessible surface: 511.298  Positive charged surface: 260.473  Negative charged surface: 250.826  Volume: 239.25
  Hydrophobic surface: 418.055  Hydrophilic surface: 93.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.