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PUBCHEM-ZINC00517259

 MMsINC code: MMs02699130
Type: Neutral
Formula: C10H5BrO3
SMILES:   BrC1=CC(=O)c2c(C1=O)c(O)ccc2
InChI:   InChI=1/C10H5BrO3/c11-6-4-8(13)5-2-1-3-7(12)9(5)10(6)14/h1-4,12H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.051 g/mol  logS: -3.44649  SlogP: 2.1589  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0131347  Sterimol/B1: 2.35044  Sterimol/B2: 2.39876  Sterimol/B3: 3.50765
  Sterimol/B4: 5.26832  Sterimol/L: 11.1261 
 
 Surface and Volume Properties
  Accessible surface: 377.19  Positive charged surface: 145.981  Negative charged surface: 231.209  Volume: 181
  Hydrophobic surface: 261.552  Hydrophilic surface: 115.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.