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NCID-ZINC01637040

 MMsINC code: MMs02280185
Type: Neutral
Formula: C10H4Br2O4
SMILES:   BrC1=C(Br)C(=O)c2c(C1=O)c(O)ccc2O
InChI:   InChI=1/C10H4Br2O4/c11-7-8(12)10(16)6-4(14)2-1-3(13)5(6)9(7)15/h1-2,13-14H

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Potential Energy
Epot(MMFF94)=63.0521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.946 g/mol  logS: -4.24362  SlogP: 2.696  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0112566  Sterimol/B1: 2.25005  Sterimol/B2: 2.35992  Sterimol/B3: 3.83659
  Sterimol/B4: 5.20592  Sterimol/L: 11.1982 
 
 Surface and Volume Properties
  Accessible surface: 412.095  Positive charged surface: 150.547  Negative charged surface: 261.548  Volume: 212.75
  Hydrophobic surface: 269.446  Hydrophilic surface: 142.649
 
 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.