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PUBCHEM-ZINC05977112

 MMsINC code: MMs03472533
Type: Ionized
Formula: C13H26NO3+
SMILES:   O(C(C)C)C(=O)C(O)C([NH3+])CC1CCCCC1
InChI:   InChI=1/C13H25NO3/c1-9(2)17-13(16)12(15)11(14)8-10-6-4-3-5-7-10/h9-12,15H,3-8,14H2,1-2H3/p+1/t11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=29.1663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.355 g/mol  logS: -3.1206  SlogP: 0.8798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102519  Sterimol/B1: 2.41996  Sterimol/B2: 2.55864  Sterimol/B3: 4.69486
  Sterimol/B4: 5.91894  Sterimol/L: 14.468 
 
 Surface and Volume Properties
  Accessible surface: 501.055  Positive charged surface: 392.55  Negative charged surface: 108.505  Volume: 260.875
  Hydrophobic surface: 362.268  Hydrophilic surface: 138.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  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:


MMs03472532
PUBCHEM-ZINC05977112