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PUBCHEM-ZINC01529816

 MMsINC code: MMs02813076
Type: Neutral
Formula: C6H10O5
SMILES:   OC(C(O)C)CC(=O)C(O)=O
InChI:   InChI=1/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)/t3-,4+/m1/s1

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Potential Energy
Epot(MMFF94)=35.0383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.141 g/mol  logS: 0.27822  SlogP: -1.2281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796753  Sterimol/B1: 2.56113  Sterimol/B2: 2.99737  Sterimol/B3: 3.03889
  Sterimol/B4: 3.90973  Sterimol/L: 11.9655 
 
 Surface and Volume Properties
  Accessible surface: 340.021  Positive charged surface: 215.305  Negative charged surface: 124.715  Volume: 140.875
  Hydrophobic surface: 106.149  Hydrophilic surface: 233.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02813077
PUBCHEM-ZINC01529816