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CHEMBLOCK-ZINC04580676

 MMsINC code: MMs00559197
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-/m1/s1

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Potential Energy
Epot(MMFF94)=48.1833 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: 0.0761678  Sterimol/B1: 2.45212  Sterimol/B2: 3.62501  Sterimol/B3: 3.63275
  Sterimol/B4: 3.93331  Sterimol/L: 13.5521 
 
 Surface and Volume Properties
  Accessible surface: 424.242  Positive charged surface: 274.65  Negative charged surface: 149.592  Volume: 185.875
  Hydrophobic surface: 114.095  Hydrophilic surface: 310.147
 
 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.