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PUBCHEM-ZINC03107033

 MMsINC code: MMs02994966
Type: Neutral
Formula: C8H16NO2+
SMILES:   O(C(=O)C[N+](C)(C)C)CC=C
InChI:   InChI=1/C8H16NO2/c1-5-6-11-8(10)7-9(2,3)4/h5H,1,6-7H2,2-4H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.221 g/mol  logS: -0.26245  SlogP: 0.4218  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.102361  Sterimol/B1: 2.10407  Sterimol/B2: 2.55692  Sterimol/B3: 4.09538
  Sterimol/B4: 4.5324  Sterimol/L: 13.0682 
 
 Surface and Volume Properties
  Accessible surface: 385.708  Positive charged surface: 313.564  Negative charged surface: 72.1432  Volume: 171.75
  Hydrophobic surface: 243.634  Hydrophilic surface: 142.074
 
 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.