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ACROSORGANICS-ZINC01849692

 MMsINC code: MMs00012102
Type: Ionized
Formula: C6H7NO6-2
SMILES:   O=C([O-])C[NH+](CC(=O)[O-])CC(=O)[O-]
InChI:   InChI=1/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)/p-2

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Potential Energy
Epot(MMFF94)=70.3492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.123 g/mol  logS: -0.23291  SlogP: -6.879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.279158  Sterimol/B1: 2.5709  Sterimol/B2: 3.62083  Sterimol/B3: 4.04569
  Sterimol/B4: 5.45898  Sterimol/L: 9.97406 
 
 Surface and Volume Properties
  Accessible surface: 346.866  Positive charged surface: 145.071  Negative charged surface: 201.795  Volume: 151.875
  Hydrophobic surface: 71.6231  Hydrophilic surface: 275.2429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 6  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00012101
ACROSORGANICS-ZINC01849692