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APOLLO-ZINC04293745

 MMsINC code: MMs00058839
Type: Neutral
Formula: C7H10N2O4
SMILES:   o1nc(O)c(C(N)CC(O)=O)c1C
InChI:   InChI=1/C7H10N2O4/c1-3-6(7(12)9-13-3)4(8)2-5(10)11/h4H,2,8H2,1H3,(H,9,12)(H,10,11)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=19.5651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.167 g/mol  logS: 0.16339  SlogP: 0.25862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177278  Sterimol/B1: 1.969  Sterimol/B2: 2.96659  Sterimol/B3: 3.61975
  Sterimol/B4: 6.47169  Sterimol/L: 10.6072 
 
 Surface and Volume Properties
  Accessible surface: 357.386  Positive charged surface: 198.914  Negative charged surface: 158.472  Volume: 160.5
  Hydrophobic surface: 138.095  Hydrophilic surface: 219.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.