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PUBCHEM-ZINC02509990

 MMsINC code: MMs02890923
Type: Neutral
Formula: C8H18NO+
SMILES:   O=C(CCC[N+](C)(C)C)C
InChI:   InChI=1/C8H18NO/c1-8(10)6-5-7-9(2,3)4/h5-7H2,1-4H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.8295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.238 g/mol  logS: 0.21955  SlogP: 1.0618  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.127542  Sterimol/B1: 3.03843  Sterimol/B2: 3.43569  Sterimol/B3: 3.57387
  Sterimol/B4: 3.57438  Sterimol/L: 12.0426 
 
 Surface and Volume Properties
  Accessible surface: 367.646  Positive charged surface: 310.931  Negative charged surface: 56.7149  Volume: 169.125
  Hydrophobic surface: 276.751  Hydrophilic surface: 90.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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.