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APOLLO-ZINC00162329

 MMsINC code: MMs00046617
Type: Neutral
Formula: C9H20NO+
SMILES:   O=C(C(C[N+](C)(C)C)(C)C)C
InChI:   InChI=1/C9H20NO/c1-8(11)9(2,3)7-10(4,5)6/h7H2,1-6H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.265 g/mol  logS: 0.01778  SlogP: 1.3078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.324898  Sterimol/B1: 2.49215  Sterimol/B2: 3.14316  Sterimol/B3: 3.47867
  Sterimol/B4: 5.33397  Sterimol/L: 9.90058 
 
 Surface and Volume Properties
  Accessible surface: 352.639  Positive charged surface: 282.033  Negative charged surface: 70.6062  Volume: 178.625
  Hydrophobic surface: 255.307  Hydrophilic surface: 97.332
 
 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.