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PUBCHEM-ZINC02936288

 MMsINC code: MMs02962489
Type: Ionized
Formula: C12H26NO3+
SMILES:   O(CC(O)C[NH+]1CCCCC1)CCOCC
InChI:   InChI=1/C12H25NO3/c1-2-15-8-9-16-11-12(14)10-13-6-4-3-5-7-13/h12,14H,2-11H2,1H3/p+1/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=31.0119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.344 g/mol  logS: -0.62814  SlogP: -0.5308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695874  Sterimol/B1: 2.09776  Sterimol/B2: 3.27598  Sterimol/B3: 4.24277
  Sterimol/B4: 6.64864  Sterimol/L: 15.4331 
 
 Surface and Volume Properties
  Accessible surface: 522.069  Positive charged surface: 457.695  Negative charged surface: 64.3741  Volume: 253.625
  Hydrophobic surface: 447.326  Hydrophilic surface: 74.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  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:


MMs02962488
PUBCHEM-ZINC02936288