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PUBCHEM-ZINC03869314

 MMsINC code: MMs03078443
Type: Neutral
Formula: C6H8O7
SMILES:   OC(C(O)C(O)=O)CC(=O)C(O)=O
InChI:   InChI=1/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/t2-,4-/m1/s1

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Potential Energy
Epot(MMFF94)=41.7264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.123 g/mol  logS: 0.60959  SlogP: -2.1634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819009  Sterimol/B1: 2.62105  Sterimol/B2: 3.27427  Sterimol/B3: 3.38281
  Sterimol/B4: 3.71556  Sterimol/L: 12.0884 
 
 Surface and Volume Properties
  Accessible surface: 350.588  Positive charged surface: 198.356  Negative charged surface: 152.232  Volume: 149
  Hydrophobic surface: 52.3562  Hydrophilic surface: 298.2318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03078444
PUBCHEM-ZINC03869314