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NCID-ZINC01575496

 MMsINC code: MMs02234324
Type: Neutral
Formula: C7H12N2O4
SMILES:   OC1CC(N(C1)C(=O)CN)C(O)=O
InChI:   InChI=1/C7H12N2O4/c8-2-6(11)9-3-4(10)1-5(9)7(12)13/h4-5,10H,1-3,8H2,(H,12,13)/t4-,5-/m1/s1

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Potential Energy
Epot(MMFF94)=55.4744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.183 g/mol  logS: 0.50761  SlogP: -2.0085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116198  Sterimol/B1: 2.77043  Sterimol/B2: 3.41164  Sterimol/B3: 4.55211
  Sterimol/B4: 5.24037  Sterimol/L: 10.4206 
 
 Surface and Volume Properties
  Accessible surface: 371.428  Positive charged surface: 265.702  Negative charged surface: 105.726  Volume: 164.75
  Hydrophobic surface: 142.133  Hydrophilic surface: 229.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.