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NCID-ZINC01643530

 MMsINC code: MMs02284967
Type: Ionized
Formula: C11H24N3O3+
SMILES:   O(C(C)(C)C)C(=O)NCCCCC([NH3+])C(=O)N
InChI:   InChI=1/C11H23N3O3/c1-11(2,3)17-10(16)14-7-5-4-6-8(12)9(13)15/h8H,4-7,12H2,1-3H3,(H2,13,15)(H,14,16)/p+1/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=1.68448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.331 g/mol  logS: -1.3724  SlogP: -0.2228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479643  Sterimol/B1: 2.75581  Sterimol/B2: 3.49848  Sterimol/B3: 3.71563
  Sterimol/B4: 5.88091  Sterimol/L: 16.4786 
 
 Surface and Volume Properties
  Accessible surface: 532.935  Positive charged surface: 415.855  Negative charged surface: 117.08  Volume: 257.25
  Hydrophobic surface: 275.388  Hydrophilic surface: 257.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs02284966
NCID-ZINC01643530