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PUBCHEM-ZINC00586295

 MMsINC code: MMs02710906
Type: Neutral
Formula: C9H7BrO4
SMILES:   Brc1cc(C=O)c(OCC(O)=O)cc1
InChI:   InChI=1/C9H7BrO4/c10-7-1-2-8(6(3-7)4-11)14-5-9(12)13/h1-4H,5H2,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.8242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.055 g/mol  logS: -2.5276  SlogP: 1.725  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0106081  Sterimol/B1: 2.37382  Sterimol/B2: 2.37629  Sterimol/B3: 2.5446
  Sterimol/B4: 6.70727  Sterimol/L: 13.505 
 
 Surface and Volume Properties
  Accessible surface: 405.557  Positive charged surface: 186.124  Negative charged surface: 219.433  Volume: 190.25
  Hydrophobic surface: 239.175  Hydrophilic surface: 166.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02710907
PUBCHEM-ZINC00586295