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NCID-ZINC01720066

 MMsINC code: MMs02345054
Type: Neutral
Formula: C6H14NO+
SMILES:   O1CC[N+](CC1)(C)C
InChI:   InChI=1/C6H14NO/c1-7(2)3-5-8-6-4-7/h3-6H2,1-2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.8649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.184 g/mol  logS: 0.35047  SlogP: 0.093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.495688  Sterimol/B1: 2.68902  Sterimol/B2: 3.57459  Sterimol/B3: 3.57465
  Sterimol/B4: 3.84828  Sterimol/L: 7.92791 
 
 Surface and Volume Properties
  Accessible surface: 288.783  Positive charged surface: 274.669  Negative charged surface: 14.1141  Volume: 130.375
  Hydrophobic surface: 229.306  Hydrophilic surface: 59.477
 
 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.