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PUBCHEM-ZINC05888375

 MMsINC code: MMs03430298
Type: Neutral
Formula: C12H18N2O5
SMILES:   O1CC(n2cc(nc2)C(OC)=O)CC1C(OC)OC
InChI:   InChI=1/C12H18N2O5/c1-16-11(15)9-5-14(7-13-9)8-4-10(19-6-8)12(17-2)18-3/h5,7-8,10,12H,4,6H2,1-3H3/t8-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=75.7816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.285 g/mol  logS: -1.07702  SlogP: 0.7141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683596  Sterimol/B1: 2.17885  Sterimol/B2: 3.75193  Sterimol/B3: 4.82383
  Sterimol/B4: 4.96055  Sterimol/L: 16.403 
 
 Surface and Volume Properties
  Accessible surface: 520.328  Positive charged surface: 422.294  Negative charged surface: 98.0343  Volume: 253.25
  Hydrophobic surface: 411.985  Hydrophilic surface: 108.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.