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PUBCHEM-ZINC02466328

 MMsINC code: MMs02888450
Type: Ionized
Formula: C11H20NO2+
SMILES:   O(C(C#CC[NH+](CC)CC)C)C(=O)C
InChI:   InChI=1/C11H19NO2/c1-5-12(6-2)9-7-8-10(3)14-11(4)13/h10H,5-6,9H2,1-4H3/p+1/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=1.31393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.286 g/mol  logS: -1.78944  SlogP: -0.133892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132124  Sterimol/B1: 2.42025  Sterimol/B2: 4.38054  Sterimol/B3: 4.53562
  Sterimol/B4: 5.41132  Sterimol/L: 13.2355 
 
 Surface and Volume Properties
  Accessible surface: 477.592  Positive charged surface: 338.18  Negative charged surface: 139.412  Volume: 225.875
  Hydrophobic surface: 326.179  Hydrophilic surface: 151.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02888449
PUBCHEM-ZINC02466328