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NCID-ZINC01736015

 MMsINC code: MMs02357717
Type: Neutral
Formula: C6H14NO+
SMILES:   O=C(C[N+](C)(C)C)C
InChI:   InChI=1/C6H14NO/c1-6(8)5-7(2,3)4/h5H2,1-4H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.6386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.184 g/mol  logS: 0.30324  SlogP: 0.2816  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.283893  Sterimol/B1: 3.00297  Sterimol/B2: 3.385  Sterimol/B3: 3.55556
  Sterimol/B4: 3.58215  Sterimol/L: 9.51071 
 
 Surface and Volume Properties
  Accessible surface: 308.836  Positive charged surface: 268.206  Negative charged surface: 40.6296  Volume: 132
  Hydrophobic surface: 229.815  Hydrophilic surface: 79.021
 
 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.