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PUBCHEM-ZINC03106396

 MMsINC code: MMs02994827
Type: Neutral
Formula: C7H14NO2+
SMILES:   O(C(=O)C[N+](C)(C)C)C=C
InChI:   InChI=1/C7H14NO2/c1-5-10-7(9)6-8(2,3)4/h5H,1,6H2,2-4H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.194 g/mol  logS: 0.06233  SlogP: 0.3793  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.13438  Sterimol/B1: 2.19982  Sterimol/B2: 2.41863  Sterimol/B3: 3.99019
  Sterimol/B4: 4.70117  Sterimol/L: 11.8458 
 
 Surface and Volume Properties
  Accessible surface: 352.271  Positive charged surface: 275.343  Negative charged surface: 76.9274  Volume: 154.375
  Hydrophobic surface: 229.959  Hydrophilic surface: 122.312
 
 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.