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PUBCHEM-ZINC05972837

 MMsINC code: MMs03468359
Type: Ionized
Formula: C9H20NO+
SMILES:   O=C(C([NH3+])CC(C)C)CCC
InChI:   InChI=1/C9H19NO/c1-4-5-9(11)8(10)6-7(2)3/h7-8H,4-6,10H2,1-3H3/p+1/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.7773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.265 g/mol  logS: -1.87263  SlogP: 1.0122  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.114606  Sterimol/B1: 2.83163  Sterimol/B2: 3.17576  Sterimol/B3: 3.61799
  Sterimol/B4: 5.41152  Sterimol/L: 12.653 
 
 Surface and Volume Properties
  Accessible surface: 404.921  Positive charged surface: 316.358  Negative charged surface: 88.563  Volume: 188.625
  Hydrophobic surface: 262.92  Hydrophilic surface: 142.001
 
 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:


MMs03468358
PUBCHEM-ZINC05972837