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PUBCHEM-ZINC00470785

 MMsINC code: MMs02687917
Type: Neutral
Formula: C9H9BrO4
SMILES:   Brc1cc(CO)c(OCC(O)=O)cc1
InChI:   InChI=1/C9H9BrO4/c10-7-1-2-8(6(3-7)4-11)14-5-9(12)13/h1-3,11H,4-5H2,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.5881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.071 g/mol  logS: -2.29251  SlogP: 1.6712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202365  Sterimol/B1: 2.37483  Sterimol/B2: 2.37661  Sterimol/B3: 2.56262
  Sterimol/B4: 7.09233  Sterimol/L: 13.2203 
 
 Surface and Volume Properties
  Accessible surface: 418.552  Positive charged surface: 212.221  Negative charged surface: 206.331  Volume: 192.375
  Hydrophobic surface: 259.746  Hydrophilic surface: 158.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02687918
PUBCHEM-ZINC00470785