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PUBCHEM-ZINC05761903

 MMsINC code: MMs03375215
Type: Neutral
Formula: C12H22O6
SMILES:   O1C(CO)C(O)C(O)C(O)C1OCC\C=C\CC
InChI:   InChI=1/C12H22O6/c1-2-3-4-5-6-17-12-11(16)10(15)9(14)8(7-13)18-12/h3-4,8-16H,2,5-7H2,1H3/b4-3+/t8-,9-,10+,11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=65.9158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.302 g/mol  logS: -0.63245  SlogP: -0.8408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422569  Sterimol/B1: 2.65421  Sterimol/B2: 3.23423  Sterimol/B3: 4.19806
  Sterimol/B4: 6.10551  Sterimol/L: 15.4407 
 
 Surface and Volume Properties
  Accessible surface: 529.054  Positive charged surface: 401.591  Negative charged surface: 127.462  Volume: 251.75
  Hydrophobic surface: 304.836  Hydrophilic surface: 224.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.