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PUBCHEM-ZINC06379819

MMsINC code: MMs03693168

Type: Ionized
Formula: C11H23NO+2
SMILES:   O=[C+]CC([NH+](CC)CC)CCCC
InChI:   InChI=1/C11H22NO/c1-4-7-8-11(9-10-13)12(5-2)6-3/h11H,4-9H2,1-3H3/q+1/p+1/t11-/m1/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=20.3273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.311 g/mol  logS: -1.96557  SlogP: 0.9697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.338896  Sterimol/B1: 3.36693  Sterimol/B2: 4.23066  Sterimol/B3: 4.35807
  Sterimol/B4: 6.6263  Sterimol/L: 11.1742 
 
 Surface and Volume Properties
  Accessible surface: 444.073  Positive charged surface: 332.514  Negative charged surface: 111.559  Volume: 224.5
  Hydrophobic surface: 298.799  Hydrophilic surface: 145.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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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MMs03693167
PUBCHEM-ZINC06379819