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PUBCHEM-ZINC04831026

 MMsINC code: MMs03176895
Type: Neutral
Formula: C6H10O5
SMILES:   O(CC(CC(O)=O)C(O)=O)C
InChI:   InChI=1/C6H10O5/c1-11-3-4(6(9)10)2-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=9.84598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.141 g/mol  logS: 0.63674  SlogP: -0.1917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732607  Sterimol/B1: 2.68721  Sterimol/B2: 3.07241  Sterimol/B3: 3.30824
  Sterimol/B4: 4.38743  Sterimol/L: 11.5997 
 
 Surface and Volume Properties
  Accessible surface: 341.139  Positive charged surface: 255.802  Negative charged surface: 85.3361  Volume: 143.125
  Hydrophobic surface: 171.755  Hydrophilic surface: 169.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03176896
PUBCHEM-ZINC04831026