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PUBCHEM-ZINC05785315

 MMsINC code: MMs03385219
Type: Ionized
Formula: C16H14BrO7-
SMILES:   Brc1cc2c(cc(OC3OC(C(=O)[O-])C(O)C(O)C3O)cc2)cc1
InChI:   InChI=1/C16H15BrO7/c17-9-3-1-8-6-10(4-2-7(8)5-9)23-16-13(20)11(18)12(19)14(24-16)15(21)22/h1-6,11-14,16,18-20H,(H,21,22)/p-1/t11-,12-,13+,14-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.185 g/mol  logS: -4.22441  SlogP: -0.4614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269737  Sterimol/B1: 2.87201  Sterimol/B2: 2.96709  Sterimol/B3: 3.6007
  Sterimol/B4: 6.22772  Sterimol/L: 16.92 
 
 Surface and Volume Properties
  Accessible surface: 557.149  Positive charged surface: 244.911  Negative charged surface: 301.849  Volume: 300.25
  Hydrophobic surface: 358.043  Hydrophilic surface: 199.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 2  Basic groups: 0
  Chiral centers: 5
 
 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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MMs03385218
PUBCHEM-ZINC05785315