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PUBCHEM-ZINC05131905

 MMsINC code: MMs03206824
Type: Neutral
Formula: C5H8N2O5
SMILES:   OC(=O)C(NC(=O)C(O)=O)CN
InChI:   InChI=1/C5H8N2O5/c6-1-2(4(9)10)7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)/t2-/m1/s1

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Potential Energy
Epot(MMFF94)=45.1787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.128 g/mol  logS: 0.55385  SlogP: -2.4009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093577  Sterimol/B1: 2.53627  Sterimol/B2: 3.15666  Sterimol/B3: 3.40836
  Sterimol/B4: 5.13104  Sterimol/L: 11.2799 
 
 Surface and Volume Properties
  Accessible surface: 348.644  Positive charged surface: 221.769  Negative charged surface: 126.874  Volume: 140.25
  Hydrophobic surface: 55.9368  Hydrophilic surface: 292.7072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs03206825
PUBCHEM-ZINC05131905