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PUBCHEM-ZINC04202839

 MMsINC code: MMs03099104
Type: Ionized
Formula: C8H18NO+
SMILES:   OCC1CCCCCC1[NH3+]
InChI:   InChI=1/C8H17NO/c9-8-5-3-1-2-4-7(8)6-10/h7-8,10H,1-6,9H2/p+1/t7-,8+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.238 g/mol  logS: -0.91589  SlogP: 0.1695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195648  Sterimol/B1: 2.54314  Sterimol/B2: 3.47262  Sterimol/B3: 3.56363
  Sterimol/B4: 4.67109  Sterimol/L: 9.28841 
 
 Surface and Volume Properties
  Accessible surface: 342.948  Positive charged surface: 289.559  Negative charged surface: 53.3889  Volume: 163.5
  Hydrophobic surface: 239.886  Hydrophilic surface: 103.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03099103
PUBCHEM-ZINC04202839