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PUBCHEM-ZINC06067398

 MMsINC code: MMs03520340
Type: Neutral
Formula: C9H14O8
SMILES:   O1C2C(OC(OC2)(C(O)=O)C)C(O)C(O)C1O
InChI:   InChI=1/C9H14O8/c1-9(8(13)14)15-2-3-6(17-9)4(10)5(11)7(12)16-3/h3-7,10-12H,2H2,1H3,(H,13,14)/t3-,4-,5-,6+,7+,9-/m1/s1

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Potential Energy
Epot(MMFF94)=89.2395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.203 g/mol  logS: 0.03174  SlogP: -2.3584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230608  Sterimol/B1: 2.39171  Sterimol/B2: 2.73509  Sterimol/B3: 5.09072
  Sterimol/B4: 5.52754  Sterimol/L: 11.2424 
 
 Surface and Volume Properties
  Accessible surface: 410.505  Positive charged surface: 294.219  Negative charged surface: 116.286  Volume: 199.25
  Hydrophobic surface: 164.839  Hydrophilic surface: 245.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  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


MMs03520341
PUBCHEM-ZINC06067398