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NCID-ZINC05811018

 MMsINC code: MMs02500518
Type: Neutral
Formula: C9H18NO+
SMILES:   O=C1CCCC1C[N+](C)(C)C
InChI:   InChI=1/C9H18NO/c1-10(2,3)7-8-5-4-6-9(8)11/h8H,4-7H2,1-3H3/q+1/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.249 g/mol  logS: 0.11982  SlogP: 1.0618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20728  Sterimol/B1: 2.01544  Sterimol/B2: 3.55205  Sterimol/B3: 4.21079
  Sterimol/B4: 4.72316  Sterimol/L: 10.636 
 
 Surface and Volume Properties
  Accessible surface: 353.302  Positive charged surface: 293.79  Negative charged surface: 59.5119  Volume: 173
  Hydrophobic surface: 258.398  Hydrophilic surface: 94.904
 
 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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Ions/Tautomers related molecules: no related molecules available.