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PUBCHEM-ZINC05998141

 MMsINC code: MMs03482159
Type: Neutral
Formula: C7H12O7
SMILES:   O(C(C(O)C(O)C=O)C(O)C(O)=O)C
InChI:   InChI=1/C7H12O7/c1-14-6(5(11)7(12)13)4(10)3(9)2-8/h2-6,9-11H,1H3,(H,12,13)/t3-,4+,5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=66.0754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.166 g/mol  logS: 0.84605  SlogP: -2.6324  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.154417  Sterimol/B1: 2.41365  Sterimol/B2: 2.71776  Sterimol/B3: 3.60053
  Sterimol/B4: 6.34414  Sterimol/L: 11.3752 
 
 Surface and Volume Properties
  Accessible surface: 368.254  Positive charged surface: 249.418  Negative charged surface: 118.836  Volume: 171.25
  Hydrophobic surface: 130.769  Hydrophilic surface: 237.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03482160
PUBCHEM-ZINC05998141