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PUBCHEM-ZINC05858235

 MMsINC code: MMs03420976
Type: Neutral
Formula: C16H17NO8
SMILES:   O1c2c(OC1)cc1C3C(NC(=O)c1c2)C(O)C(O)C(OC(=O)C)C3O
InChI:   InChI=1/C16H17NO8/c1-5(18)25-15-12(19)10-6-2-8-9(24-4-23-8)3-7(6)16(22)17-11(10)13(20)14(15)21/h2-3,10-15,19-21H,4H2,1H3,(H,17,22)/t10-,11+,12+,13-,14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.311 g/mol  logS: -1.50129  SlogP: -1.3611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112156  Sterimol/B1: 2.4152  Sterimol/B2: 3.6133  Sterimol/B3: 4.71955
  Sterimol/B4: 7.14746  Sterimol/L: 15.668 
 
 Surface and Volume Properties
  Accessible surface: 533.401  Positive charged surface: 357.359  Negative charged surface: 176.042  Volume: 290.875
  Hydrophobic surface: 283.667  Hydrophilic surface: 249.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.