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PUBCHEM-ZINC05784176

 MMsINC code: MMs03384654
Type: Neutral
Formula: C14H15NO8
SMILES:   O1c2c(OC1)cc1c(C(=O)NC3C1C(O)C(O)C(O)C3O)c2O
InChI:   InChI=1/C14H15NO8/c16-8-5-3-1-4-13(23-2-22-4)9(17)6(3)14(21)15-7(5)10(18)12(20)11(8)19/h1,5,7-8,10-12,16-20H,2H2,(H,15,21)/t5-,7+,8+,10-,11-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.273 g/mol  logS: -0.52127  SlogP: -2.2263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120938  Sterimol/B1: 2.73068  Sterimol/B2: 3.50465  Sterimol/B3: 3.97375
  Sterimol/B4: 5.82432  Sterimol/L: 14.2801 
 
 Surface and Volume Properties
  Accessible surface: 473.925  Positive charged surface: 336.109  Negative charged surface: 137.817  Volume: 259
  Hydrophobic surface: 175.936  Hydrophilic surface: 297.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.