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PUBCHEM-ZINC06360459

 MMsINC code: MMs03686162
Type: Ionized
Formula: C6H7NO6-2
SMILES:   OCCC(NC(=O)C(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C6H9NO6/c8-2-1-3(5(10)11)7-4(9)6(12)13/h3,8H,1-2H2,(H,7,9)(H,10,11)(H,12,13)/p-2/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=69.6982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.123 g/mol  logS: -0.27492  SlogP: -4.6466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189618  Sterimol/B1: 2.8737  Sterimol/B2: 3.38778  Sterimol/B3: 4.01525
  Sterimol/B4: 4.70684  Sterimol/L: 9.98609 
 
 Surface and Volume Properties
  Accessible surface: 351.944  Positive charged surface: 163.629  Negative charged surface: 188.315  Volume: 150.375
  Hydrophobic surface: 79.0317  Hydrophilic surface: 272.9123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs03686161
PUBCHEM-ZINC06360459