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APOLLO-ZINC04293747

 MMsINC code: MMs00058841
Type: Neutral
Formula: C7H10N2O4
SMILES:   o1nc(O)c(C)c1C(N)CC(O)=O
InChI:   InChI=1/C7H10N2O4/c1-3-6(13-9-7(3)12)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)=23.1973 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: 0.138649  Sterimol/B1: 2.02562  Sterimol/B2: 2.98175  Sterimol/B3: 3.29023
  Sterimol/B4: 5.31538  Sterimol/L: 12.1084 
 
 Surface and Volume Properties
  Accessible surface: 366.875  Positive charged surface: 220.066  Negative charged surface: 146.809  Volume: 160.125
  Hydrophobic surface: 125.66  Hydrophilic surface: 241.215
 
 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.