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ACROSORGANICS-ZINC01655440

 MMsINC code: MMs00010297
Type: Neutral
Formula: C5H8N2O5
SMILES:   OC(=O)C(NC(=O)N)CC(O)=O
InChI:   InChI=1/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/t2-/m1/s1

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Potential Energy
Epot(MMFF94)=-20.5593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.128 g/mol  logS: 0.41608  SlogP: -1.4174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131748  Sterimol/B1: 2.57456  Sterimol/B2: 3.44588  Sterimol/B3: 4.26071
  Sterimol/B4: 5.08926  Sterimol/L: 9.89291 
 
 Surface and Volume Properties
  Accessible surface: 339.183  Positive charged surface: 206.868  Negative charged surface: 132.315  Volume: 138.875
  Hydrophobic surface: 46.0924  Hydrophilic surface: 293.0906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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


MMs00010298
ACROSORGANICS-ZINC01655440