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PUBCHEM-ZINC06068140

 MMsINC code: MMs03521080
Type: Ionized
Formula: C12H21NO4
SMILES:   OC(C(C(=O)CCC=C)C(=O)[O-])C[N+](C)(C)C
InChI:   InChI=1/C12H21NO4/c1-5-6-7-9(14)11(12(16)17)10(15)8-13(2,3)4/h5,10-11,15H,1,6-8H2,2-4H3/t10-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=5.48668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.303 g/mol  logS: -0.3866  SlogP: -1.0451  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0681277  Sterimol/B1: 2.08009  Sterimol/B2: 3.13117  Sterimol/B3: 3.59007
  Sterimol/B4: 5.86055  Sterimol/L: 15.8847 
 
 Surface and Volume Properties
  Accessible surface: 479.857  Positive charged surface: 347.515  Negative charged surface: 132.342  Volume: 248.25
  Hydrophobic surface: 273.036  Hydrophilic surface: 206.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 1
  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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Parent related molecule:


MMs03521079
PUBCHEM-ZINC06068140