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IBS-ZINC04834761

 MMsINC code: MMs01899810
Type: Neutral
Formula: C11H6BrNO4
SMILES:   Brc1cc2c(nc(cc2C(O)=O)C(O)=O)cc1
InChI:   InChI=1/C11H6BrNO4/c12-5-1-2-8-6(3-5)7(10(14)15)4-9(13-8)11(16)17/h1-4H,(H,14,15)(H,16,17)

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Potential Energy
Epot(MMFF94)=58.8193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.076 g/mol  logS: -3.15553  SlogP: 2.3937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00022811  Sterimol/B1: 2.1581  Sterimol/B2: 2.1739  Sterimol/B3: 2.78849
  Sterimol/B4: 7.79152  Sterimol/L: 13.0362 
 
 Surface and Volume Properties
  Accessible surface: 429.923  Positive charged surface: 176.673  Negative charged surface: 247.715  Volume: 211.375
  Hydrophobic surface: 217.471  Hydrophilic surface: 212.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs01899811
IBS-ZINC04834761