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PUBCHEM-ZINC01542380

 MMsINC code: MMs02814062
Type: Neutral
Formula: C8H12N2O5
SMILES:   O(C(=O)\C=C\C(=O)NCC(N)C(O)=O)C
InChI:   InChI=1/C8H12N2O5/c1-15-7(12)3-2-6(11)10-4-5(9)8(13)14/h2-3,5H,4,9H2,1H3,(H,10,11)(H,13,14)/b3-2+/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=23.806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.193 g/mol  logS: -0.3643  SlogP: -1.7563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245658  Sterimol/B1: 2.76574  Sterimol/B2: 2.88573  Sterimol/B3: 3.53416
  Sterimol/B4: 3.61421  Sterimol/L: 16.0583 
 
 Surface and Volume Properties
  Accessible surface: 444.032  Positive charged surface: 295.149  Negative charged surface: 148.883  Volume: 192.875
  Hydrophobic surface: 201.978  Hydrophilic surface: 242.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.