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NCID-ZINC01682436

 MMsINC code: MMs02316175
Type: Neutral
Formula: C6H16NO+
SMILES:   O(CC[N+](C)(C)C)C
InChI:   InChI=1/C6H16NO/c1-7(2,3)5-6-8-4/h5-6H2,1-4H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.8221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.2 g/mol  logS: 0.49931  SlogP: 0.339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246155  Sterimol/B1: 2.03945  Sterimol/B2: 3.13593  Sterimol/B3: 3.88847
  Sterimol/B4: 4.71781  Sterimol/L: 9.77334 
 
 Surface and Volume Properties
  Accessible surface: 320.42  Positive charged surface: 318.167  Negative charged surface: 2.25353  Volume: 141
  Hydrophobic surface: 261.495  Hydrophilic surface: 58.925
 
 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.