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NCID-ZINC02042296

 MMsINC code: MMs02379219
Type: Neutral
Formula: C12H19NO5
SMILES:   O=C1N(CCC(OCC)=O)C(CC1)C(OCC)=O
InChI:   InChI=1/C12H19NO5/c1-3-17-11(15)7-8-13-9(5-6-10(13)14)12(16)18-4-2/h9H,3-8H2,1-2H3/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=27.8218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.286 g/mol  logS: -1.24233  SlogP: 0.4937  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0657833  Sterimol/B1: 2.41019  Sterimol/B2: 3.95273  Sterimol/B3: 4.7838
  Sterimol/B4: 6.558  Sterimol/L: 14.7522 
 
 Surface and Volume Properties
  Accessible surface: 529.794  Positive charged surface: 375.515  Negative charged surface: 154.279  Volume: 249.875
  Hydrophobic surface: 376.263  Hydrophilic surface: 153.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.