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PUBCHEM-ZINC06093795

MMsINC code: MMs03539964

Type: Neutral
Formula: C15H9BrO4
SMILES:   BrCc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1
InChI:   InChI=1/C15H9BrO4/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5,17-18H,6H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=76.8396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.137 g/mol  logS: -4.22819  SlogP: 3.0345  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0238293  Sterimol/B1: 2.66209  Sterimol/B2: 3.10935  Sterimol/B3: 3.77883
  Sterimol/B4: 6.09144  Sterimol/L: 13.9635 
 
 Surface and Volume Properties
  Accessible surface: 479.639  Positive charged surface: 237.856  Negative charged surface: 241.783  Volume: 254.875
  Hydrophobic surface: 232.438  Hydrophilic surface: 247.201
 
 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: no related molecules available.