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KEYORGANICS-ZINC03125690

 MMsINC code: MMs02112867
Type: Neutral
Formula: C7H12N2O4
SMILES:   OC1CC(N(C1)C(=O)N)C(OC)=O
InChI:   InChI=1/C7H12N2O4/c1-13-6(11)5-2-4(10)3-9(5)7(8)12/h4-5,10H,2-3H2,1H3,(H2,8,12)/t4-,5-/m0/s1

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Potential Energy
Epot(MMFF94)=17.1572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.183 g/mol  logS: -0.16057  SlogP: -1.3267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109467  Sterimol/B1: 2.69477  Sterimol/B2: 3.51613  Sterimol/B3: 4.25802
  Sterimol/B4: 5.07009  Sterimol/L: 10.823 
 
 Surface and Volume Properties
  Accessible surface: 377.765  Positive charged surface: 287.185  Negative charged surface: 90.5797  Volume: 167.625
  Hydrophobic surface: 200.685  Hydrophilic surface: 177.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.