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PUBCHEM-ZINC01995859

 MMsINC code: MMs02839007
Type: Neutral
Formula: C10H7BrO5
SMILES:   Brc1cc(ccc1O)C=C(C(O)=O)C(O)=O
InChI:   InChI=1/C10H7BrO5/c11-7-4-5(1-2-8(7)12)3-6(9(13)14)10(15)16/h1-4,12H,(H,13,14)(H,15,16)

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Potential Energy
Epot(MMFF94)=56.084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.065 g/mol  logS: -2.59397  SlogP: 1.7073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594663  Sterimol/B1: 2.097  Sterimol/B2: 3.32778  Sterimol/B3: 4.11772
  Sterimol/B4: 4.77327  Sterimol/L: 12.8534 
 
 Surface and Volume Properties
  Accessible surface: 417.493  Positive charged surface: 200.431  Negative charged surface: 217.062  Volume: 204.875
  Hydrophobic surface: 210.823  Hydrophilic surface: 206.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs02839008
PUBCHEM-ZINC01995859