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PUBCHEM-ZINC02521506

 MMsINC code: MMs02892834
Type: Neutral
Formula: C7H16NO2+
SMILES:   O(C(=O)C[N+](C)(C)C)CC
InChI:   InChI=1/C7H16NO2/c1-5-10-7(9)6-8(2,3)4/h5-6H2,1-4H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.21 g/mol  logS: -0.09343  SlogP: 0.2557  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.126062  Sterimol/B1: 2.70188  Sterimol/B2: 3.46451  Sterimol/B3: 3.55931
  Sterimol/B4: 3.57129  Sterimol/L: 11.9836 
 
 Surface and Volume Properties
  Accessible surface: 362.772  Positive charged surface: 323.552  Negative charged surface: 39.2205  Volume: 160.75
  Hydrophobic surface: 258.469  Hydrophilic surface: 104.303
 
 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.