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NCID-ZINC01748885

 MMsINC code: MMs02361579
Type: Neutral
Formula: C12H8Br2O4
SMILES:   BrCC1=C(CBr)C(=O)c2c(C1=O)c(O)ccc2O
InChI:   InChI=1/C12H8Br2O4/c13-3-5-6(4-14)12(18)10-8(16)2-1-7(15)9(10)11(5)17/h1-2,15-16H,3-4H2

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Potential Energy
Epot(MMFF94)=59.3464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376 g/mol  logS: -4.1317  SlogP: 2.5632  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0470948  Sterimol/B1: 3.70496  Sterimol/B2: 3.85097  Sterimol/B3: 3.86039
  Sterimol/B4: 5.21498  Sterimol/L: 11.3755 
 
 Surface and Volume Properties
  Accessible surface: 459.53  Positive charged surface: 188.832  Negative charged surface: 270.699  Volume: 249.5
  Hydrophobic surface: 143.735  Hydrophilic surface: 315.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.