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ASINEX-ZINC04943956

 MMsINC code: MMs00408532
Type: Neutral
Formula: C13H22N2O5
SMILES:   O=C1NCCN(C(OC(C)(C)C)=O)C1CC(OCC)=O
InChI:   InChI=1/C13H22N2O5/c1-5-19-10(16)8-9-11(17)14-6-7-15(9)12(18)20-13(2,3)4/h9H,5-8H2,1-4H3,(H,14,17)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=71.5747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.328 g/mol  logS: -1.65428  SlogP: 0.6751  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.246434  Sterimol/B1: 2.05923  Sterimol/B2: 3.23937  Sterimol/B3: 4.15784
  Sterimol/B4: 9.81391  Sterimol/L: 11.9014 
 
 Surface and Volume Properties
  Accessible surface: 499.194  Positive charged surface: 379.203  Negative charged surface: 119.991  Volume: 271.625
  Hydrophobic surface: 347.117  Hydrophilic surface: 152.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.