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PUBCHEM-ZINC05302028

 MMsINC code: MMs03235587
Type: Neutral
Formula: C7H10O6
SMILES:   OC(=O)C(CCC(O)=O)(C(O)=O)C
InChI:   InChI=1/C7H10O6/c1-7(5(10)11,6(12)13)3-2-4(8)9/h2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)

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Potential Energy
Epot(MMFF94)=0.468475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.151 g/mol  logS: 0.38  SlogP: 0.0267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249157  Sterimol/B1: 2.1508  Sterimol/B2: 2.54473  Sterimol/B3: 5.05161
  Sterimol/B4: 5.42709  Sterimol/L: 11.4623 
 
 Surface and Volume Properties
  Accessible surface: 355.418  Positive charged surface: 203.605  Negative charged surface: 151.812  Volume: 157.625
  Hydrophobic surface: 83.3373  Hydrophilic surface: 272.0807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03235588
PUBCHEM-ZINC05302028