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PUBCHEM-ZINC05997470

 MMsINC code: MMs03481465
Type: Neutral
Formula: C8H7BrO4
SMILES:   Brc1c(O)cc(cc1O)C(OC)=O
InChI:   InChI=1/C8H7BrO4/c1-13-8(12)4-2-5(10)7(9)6(11)3-4/h2-3,10-11H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.4354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.044 g/mol  logS: -2.1331  SlogP: 1.6469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192262  Sterimol/B1: 2.38972  Sterimol/B2: 2.45654  Sterimol/B3: 4.04448
  Sterimol/B4: 4.19378  Sterimol/L: 12.5668 
 
 Surface and Volume Properties
  Accessible surface: 390.411  Positive charged surface: 215.936  Negative charged surface: 174.475  Volume: 176.25
  Hydrophobic surface: 262.808  Hydrophilic surface: 127.603
 
 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: no related molecules available.