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PUBCHEM-ZINC03647521

 MMsINC code: MMs03033193
Type: Neutral
Formula: C9H14O9
SMILES:   O(C(C(O)C(O)C=O)C(O)C(O)=O)C(C(O)=O)C
InChI:   InChI=1/C9H14O9/c1-3(8(14)15)18-7(6(13)9(16)17)5(12)4(11)2-10/h2-7,11-13H,1H3,(H,14,15)(H,16,17)/t3-,4-,5+,6-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=77.3905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.202 g/mol  logS: 0.523  SlogP: -2.7891  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.197518  Sterimol/B1: 2.30107  Sterimol/B2: 4.1529  Sterimol/B3: 4.73593
  Sterimol/B4: 6.29695  Sterimol/L: 11.219 
 
 Surface and Volume Properties
  Accessible surface: 421.296  Positive charged surface: 250.228  Negative charged surface: 171.068  Volume: 212.5
  Hydrophobic surface: 102.022  Hydrophilic surface: 319.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03033194
PUBCHEM-ZINC03647521