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PUBCHEM-ZINC06068142

 MMsINC code: MMs03521084
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)=5.23628 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: 0.103771  Sterimol/B1: 2.49665  Sterimol/B2: 2.57221  Sterimol/B3: 4.99977
  Sterimol/B4: 6.58671  Sterimol/L: 14.8283 
 
 Surface and Volume Properties
  Accessible surface: 486.048  Positive charged surface: 341.517  Negative charged surface: 144.531  Volume: 250.625
  Hydrophobic surface: 272.702  Hydrophilic surface: 213.346
 
 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:


MMs03521083
PUBCHEM-ZINC06068142