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NCID-ZINC01742540

 MMsINC code: MMs02359820
Type: Neutral
Formula: C5H12NO+
SMILES:   OCC[N+]1(CC1)C
InChI:   InChI=1/C5H12NO/c1-6(2-3-6)4-5-7/h7H,2-5H2,1H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.82 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.157 g/mol  logS: 0.69565  SlogP: -0.5611  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.376289  Sterimol/B1: 2.11649  Sterimol/B2: 3.06682  Sterimol/B3: 3.61563
  Sterimol/B4: 4.81557  Sterimol/L: 8.45482 
 
 Surface and Volume Properties
  Accessible surface: 285.32  Positive charged surface: 275.558  Negative charged surface: 9.76173  Volume: 117.625
  Hydrophobic surface: 218.878  Hydrophilic surface: 66.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.