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PUBCHEM-ZINC05785315

 MMsINC code: MMs03385218
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.907 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: 0.0471573  Sterimol/B1: 2.16953  Sterimol/B2: 4.26413  Sterimol/B3: 4.29918
  Sterimol/B4: 5.90038  Sterimol/L: 16.4563 
 
 Surface and Volume Properties
  Accessible surface: 568.943  Positive charged surface: 279.894  Negative charged surface: 277.977  Volume: 304.625
  Hydrophobic surface: 352.245  Hydrophilic surface: 216.698
 
 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


MMs03385219
PUBCHEM-ZINC05785315