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PUBCHEM-ZINC05131814

 MMsINC code: MMs03206710
Type: Neutral
Formula: C6H10O5
SMILES:   OC(C(O)CO)CC(=O)C=O
InChI:   InChI=1/C6H10O5/c7-2-4(9)1-5(10)6(11)3-8/h2,5-6,8,10-11H,1,3H2/t5-,6+/m0/s1

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Potential Energy
Epot(MMFF94)=45.8175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.141 g/mol  logS: 0.77126  SlogP: -2.1414  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0967073  Sterimol/B1: 2.60255  Sterimol/B2: 3.22098  Sterimol/B3: 3.25344
  Sterimol/B4: 3.80697  Sterimol/L: 12.345 
 
 Surface and Volume Properties
  Accessible surface: 337.299  Positive charged surface: 221.975  Negative charged surface: 115.324  Volume: 142.5
  Hydrophobic surface: 109.469  Hydrophilic surface: 227.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: no related molecules available.