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NCID-ZINC01720783

 MMsINC code: MMs02345706
Type: Neutral
Formula: C8H18NO+
SMILES:   OC1CCCC1[N+](C)(C)C
InChI:   InChI=1/C8H18NO/c1-9(2,3)7-5-4-6-8(7)10/h7-8,10H,4-6H2,1-3H3/q+1/t7-,8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.238 g/mol  logS: 0.09034  SlogP: 0.606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.312558  Sterimol/B1: 2.46968  Sterimol/B2: 2.74061  Sterimol/B3: 3.89351
  Sterimol/B4: 5.00895  Sterimol/L: 9.14686 
 
 Surface and Volume Properties
  Accessible surface: 335.833  Positive charged surface: 295.5  Negative charged surface: 40.3336  Volume: 163.625
  Hydrophobic surface: 243.371  Hydrophilic surface: 92.462
 
 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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Ions/Tautomers related molecules: no related molecules available.