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SIAL-ZINC04534284

 MMsINC code: MMs03919172
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.037 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: 0.0642666  Sterimol/B1: 2.66723  Sterimol/B2: 3.9302  Sterimol/B3: 4.50656
  Sterimol/B4: 5.74458  Sterimol/L: 16.5776 
 
 Surface and Volume Properties
  Accessible surface: 555.581  Positive charged surface: 244.546  Negative charged surface: 300.119  Volume: 304.75
  Hydrophobic surface: 355.141  Hydrophilic surface: 200.44
 
 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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MMs03919171
SIAL-ZINC04534284