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NCID-ZINC01671788

 MMsINC code: MMs02307892
Type: Neutral
Formula: C6H12N2O4
SMILES:   O(C(=O)CC(O)(N)CC(=O)N)C
InChI:   InChI=1/C6H12N2O4/c1-12-5(10)3-6(8,11)2-4(7)9/h11H,2-3,8H2,1H3,(H2,7,9)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=10.0819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.172 g/mol  logS: 0.41411  SlogP: -1.9278  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0838887  Sterimol/B1: 2.99027  Sterimol/B2: 3.17708  Sterimol/B3: 3.32387
  Sterimol/B4: 3.43731  Sterimol/L: 12.97 
 
 Surface and Volume Properties
  Accessible surface: 366.779  Positive charged surface: 280.932  Negative charged surface: 85.8478  Volume: 158
  Hydrophobic surface: 157.122  Hydrophilic surface: 209.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.