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PEAKDALE-ZINC04228999

 MMsINC code: MMs02615790
Type: Neutral
Formula: C13H19NO4
SMILES:   O=C1N(C(C(OC)=O)C)C(=O)CC2(C1)CCCC2
InChI:   InChI=1/C13H19NO4/c1-9(12(17)18-2)14-10(15)7-13(8-11(14)16)5-3-4-6-13/h9H,3-8H2,1-2H3/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=48.5564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.298 g/mol  logS: -2.8531  SlogP: 1.2573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134094  Sterimol/B1: 2.45853  Sterimol/B2: 3.41884  Sterimol/B3: 4.4056
  Sterimol/B4: 6.26678  Sterimol/L: 13.5934 
 
 Surface and Volume Properties
  Accessible surface: 458.331  Positive charged surface: 335.72  Negative charged surface: 122.61  Volume: 241.875
  Hydrophobic surface: 366.796  Hydrophilic surface: 91.535
 
 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.