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PUBCHEM-ZINC05112943

 MMsINC code: MMs03201373
Type: Neutral
Formula: C6H10O5
SMILES:   OC(CCC(O)=O)CC(O)=O
InChI:   InChI=1/C6H10O5/c7-4(3-6(10)11)1-2-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=-1.66411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.141 g/mol  logS: 0.65471  SlogP: -0.3132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718496  Sterimol/B1: 2.72486  Sterimol/B2: 2.85308  Sterimol/B3: 2.96732
  Sterimol/B4: 3.61022  Sterimol/L: 12.8071 
 
 Surface and Volume Properties
  Accessible surface: 342.595  Positive charged surface: 218.385  Negative charged surface: 124.21  Volume: 139.75
  Hydrophobic surface: 112.489  Hydrophilic surface: 230.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03201374
PUBCHEM-ZINC05112943