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PUBCHEM-ZINC04098352

 MMsINC code: MMs03090960
Type: Neutral
Formula: C17H24O11
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC1OC=C(C2C1C(=CC2O)CO)C(OC)=O
InChI:   InChI=1/C17H24O11/c1-25-15(24)7-5-26-16(10-6(3-18)2-8(20)11(7)10)28-17-14(23)13(22)12(21)9(4-19)27-17/h2,5,8-14,16-23H,3-4H2,1H3/t8-,9-,10-,11+,12-,13+,14-,16+,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.368 g/mol  logS: 0.39188  SlogP: -3.2583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747109  Sterimol/B1: 2.3562  Sterimol/B2: 3.65352  Sterimol/B3: 4.05234
  Sterimol/B4: 10.0562  Sterimol/L: 14.7114 
 
 Surface and Volume Properties
  Accessible surface: 629.472  Positive charged surface: 477.381  Negative charged surface: 152.091  Volume: 340.75
  Hydrophobic surface: 309.314  Hydrophilic surface: 320.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.