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PUBCHEM-ZINC05606649

 MMsINC code: MMs03323090
Type: Neutral
Formula: C13H22O10
SMILES:   O1C(CO)C(O)C(OC2OC3COC(C2O)C3O)C(O)C1OC
InChI:   InChI=1/C13H22O10/c1-19-12-9(18)11(6(15)4(2-14)21-12)23-13-8(17)10-7(16)5(22-13)3-20-10/h4-18H,2-3H2,1H3/t4-,5+,6+,7-,8-,9-,10-,11+,12+,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.78 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.309 g/mol  logS: 0.50098  SlogP: -3.6975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15428  Sterimol/B1: 2.13726  Sterimol/B2: 3.37848  Sterimol/B3: 4.75676
  Sterimol/B4: 7.07852  Sterimol/L: 14.6333 
 
 Surface and Volume Properties
  Accessible surface: 533.201  Positive charged surface: 435.416  Negative charged surface: 97.785  Volume: 282
  Hydrophobic surface: 285.374  Hydrophilic surface: 247.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.