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PUBCHEM-ZINC03876031

 MMsINC code: MMs03083181
Type: Neutral
Formula: C6H12O7
SMILES:   OC(C(O)C(O)CO)C(O)C(O)=O
InChI:   InChI=1/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5+/m0/s1

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Potential Energy
Epot(MMFF94)=63.5917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.155 g/mol  logS: 1.42632  SlogP: -3.4931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129423  Sterimol/B1: 3.12739  Sterimol/B2: 3.33537  Sterimol/B3: 3.57172
  Sterimol/B4: 3.68524  Sterimol/L: 12.0235 
 
 Surface and Volume Properties
  Accessible surface: 360.253  Positive charged surface: 235.771  Negative charged surface: 124.482  Volume: 161.75
  Hydrophobic surface: 80.2971  Hydrophilic surface: 279.9559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03083182
PUBCHEM-ZINC03876031