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PUBCHEM-ZINC05426430

 MMsINC code: MMs03267079
Type: Neutral
Formula: C12H18O9
SMILES:   O1C2COC(C(O)C1OC1OC3COC(C1O)C3O)C2O
InChI:   InChI=1/C12H18O9/c13-5-3-1-17-9(5)7(15)11(19-3)21-12-8(16)10-6(14)4(20-12)2-18-10/h3-16H,1-2H2/t3-,4-,5+,6+,7+,8+,9+,10+,11+,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=241.772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.267 g/mol  logS: 0.1496  SlogP: -3.306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125414  Sterimol/B1: 2.70861  Sterimol/B2: 3.04533  Sterimol/B3: 3.91219
  Sterimol/B4: 5.58562  Sterimol/L: 13.1832 
 
 Surface and Volume Properties
  Accessible surface: 429.481  Positive charged surface: 330.298  Negative charged surface: 99.1824  Volume: 240.125
  Hydrophobic surface: 203.011  Hydrophilic surface: 226.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 9  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: 1
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Ions/Tautomers related molecules: no related molecules available.