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NCID-ZINC01647350

 MMsINC code: MMs02287868
Type: Neutral
Formula: C12H18N2O6
SMILES:   O=C1N(CC(OCC)=O)C(=O)N(C=C1C)COCCO
InChI:   InChI=1/C12H18N2O6/c1-3-20-10(16)7-14-11(17)9(2)6-13(12(14)18)8-19-5-4-15/h6,15H,3-5,7-8H2,1-2H3

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Potential Energy
Epot(MMFF94)=11.2159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.284 g/mol  logS: -0.599  SlogP: -0.3161  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0849494  Sterimol/B1: 3.08679  Sterimol/B2: 3.30768  Sterimol/B3: 4.3295
  Sterimol/B4: 7.0939  Sterimol/L: 15.8828 
 
 Surface and Volume Properties
  Accessible surface: 533.705  Positive charged surface: 387.233  Negative charged surface: 146.473  Volume: 259.875
  Hydrophobic surface: 349.629  Hydrophilic surface: 184.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.