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PUBCHEM-ZINC05131820

 MMsINC code: MMs03206718
Type: Neutral
Formula: C8H14O9
SMILES:   OC(C(O)C(O)C(=O)C(O)=O)C(O)C(O)CO
InChI:   InChI=1/C8H14O9/c9-1-2(10)3(11)4(12)5(13)6(14)7(15)8(16)17/h2-6,9-14H,1H2,(H,16,17)/t2-,3-,4-,5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=103.191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.191 g/mol  logS: 1.29751  SlogP: -4.5631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588137  Sterimol/B1: 2.47249  Sterimol/B2: 2.80874  Sterimol/B3: 3.4111
  Sterimol/B4: 4.6287  Sterimol/L: 14.2573 
 
 Surface and Volume Properties
  Accessible surface: 421.85  Positive charged surface: 270.624  Negative charged surface: 151.226  Volume: 203.75
  Hydrophobic surface: 98.0639  Hydrophilic surface: 323.7861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 9  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03206719
PUBCHEM-ZINC05131820