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PUBCHEM-ZINC02517065

 MMsINC code: MMs02891560
Type: Ionized
Formula: C13H25NO4
SMILES:   O(C(CC(=O)[O-])C[N+](C)(C)C)C(=O)CCCCC
InChI:   InChI=1/C13H25NO4/c1-5-6-7-8-13(17)18-11(9-12(15)16)10-14(2,3)4/h11H,5-10H2,1-4H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=18.4467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.346 g/mol  logS: -1.65922  SlogP: 0.3247  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0704021  Sterimol/B1: 2.93233  Sterimol/B2: 3.71191  Sterimol/B3: 3.91623
  Sterimol/B4: 7.16775  Sterimol/L: 15.833 
 
 Surface and Volume Properties
  Accessible surface: 530.349  Positive charged surface: 411.766  Negative charged surface: 118.582  Volume: 272.625
  Hydrophobic surface: 356.732  Hydrophilic surface: 173.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 1
  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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Parent related molecule:


MMs02891559
PUBCHEM-ZINC02517065