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CHEMBLOCK-ZINC04580672

 MMsINC code: MMs00559196
Type: Neutral
Formula: C8H14N2O4
SMILES:   OC(=O)C(N)C\C=C\CC(N)C(O)=O
InChI:   InChI=1/C8H14N2O4/c9-5(7(11)12)3-1-2-4-6(10)8(13)14/h1-2,5-6H,3-4,9-10H2,(H,11,12)(H,13,14)/b2-1+/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=45.7339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.21 g/mol  logS: 0.7654  SlogP: -0.8534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645451  Sterimol/B1: 2.42007  Sterimol/B2: 2.80396  Sterimol/B3: 3.13348
  Sterimol/B4: 4.54036  Sterimol/L: 14.4156 
 
 Surface and Volume Properties
  Accessible surface: 409.749  Positive charged surface: 269.489  Negative charged surface: 140.261  Volume: 187.375
  Hydrophobic surface: 124.906  Hydrophilic surface: 284.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.