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ALFAAESAR-ZINC00067689

 MMsINC code: MMs00019435
Type: Neutral
Formula: C10H5BrO4
SMILES:   Brc1cc2C=C(C(O)=O)C(Oc2cc1)=O
InChI:   InChI=1/C10H5BrO4/c11-6-1-2-8-5(3-6)4-7(9(12)13)10(14)15-8/h1-4H,(H,12,13)

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Potential Energy
Epot(MMFF94)=41.1822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.05 g/mol  logS: -3.86682  SlogP: 1.8361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00558486  Sterimol/B1: 2.31157  Sterimol/B2: 2.41906  Sterimol/B3: 3.40744
  Sterimol/B4: 4.69079  Sterimol/L: 13.0054 
 
 Surface and Volume Properties
  Accessible surface: 397.329  Positive charged surface: 156.153  Negative charged surface: 241.176  Volume: 189.875
  Hydrophobic surface: 242.494  Hydrophilic surface: 154.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00019436
ALFAAESAR-ZINC00067689