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SIAL-ZINC04534281

 MMsINC code: MMs03919165
Type: Neutral
Formula: C16H15BrO7
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)/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)=118.577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.193 g/mol  logS: -3.96396  SlogP: 0.8733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663521  Sterimol/B1: 2.48674  Sterimol/B2: 4.18285  Sterimol/B3: 4.42089
  Sterimol/B4: 5.19929  Sterimol/L: 16.2979 
 
 Surface and Volume Properties
  Accessible surface: 570.439  Positive charged surface: 288.267  Negative charged surface: 271.101  Volume: 304.25
  Hydrophobic surface: 358.948  Hydrophilic surface: 211.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03919166
SIAL-ZINC04534281