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MAYBRIDGE-ZINC03158512

 MMsINC code: MMs02161824
Type: Neutral
Formula: C8H5BrO4
SMILES:   Brc1c(cccc1C(O)=O)C(O)=O
InChI:   InChI=1/C8H5BrO4/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3H,(H,10,11)(H,12,13)

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Potential Energy
Epot(MMFF94)=48.3456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.028 g/mol  logS: -2.41407  SlogP: 1.8455  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.39494e-07  Sterimol/B1: 2.16417  Sterimol/B2: 2.16783  Sterimol/B3: 2.56518
  Sterimol/B4: 6.84224  Sterimol/L: 11.5448 
 
 Surface and Volume Properties
  Accessible surface: 351.79  Positive charged surface: 165.114  Negative charged surface: 186.676  Volume: 165.25
  Hydrophobic surface: 187.041  Hydrophilic surface: 164.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02161825
MAYBRIDGE-ZINC03158512