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CHEMBLOCK-ZINC03623257

 MMsINC code: MMs00538438
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+

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Potential Energy
Epot(MMFF94)=46.2387 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: 0.105688  Sterimol/B1: 2.4574  Sterimol/B2: 3.40609  Sterimol/B3: 3.82741
  Sterimol/B4: 4.41462  Sterimol/L: 13.9888 
 
 Surface and Volume Properties
  Accessible surface: 423.6  Positive charged surface: 283.837  Negative charged surface: 139.763  Volume: 187
  Hydrophobic surface: 119.444  Hydrophilic surface: 304.156
 
 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.