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PUBCHEM-ZINC01529420

 MMsINC code: MMs02812884
Type: Ionized
Formula: C6H8O5-2
SMILES:   OC(CCCC(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C6H10O5/c7-4(6(10)11)2-1-3-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/p-2/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=30.7725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.125 g/mol  logS: -0.18604  SlogP: -2.9826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849149  Sterimol/B1: 2.6748  Sterimol/B2: 2.91497  Sterimol/B3: 2.96299
  Sterimol/B4: 3.86087  Sterimol/L: 11.9338 
 
 Surface and Volume Properties
  Accessible surface: 330.646  Positive charged surface: 167.564  Negative charged surface: 163.082  Volume: 133.75
  Hydrophobic surface: 111.179  Hydrophilic surface: 219.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  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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Parent related molecule:


MMs02812883
PUBCHEM-ZINC01529420