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PUBCHEM-ZINC06487231

 MMsINC code: MMs03762056
Type: Neutral
Formula: C8H18NO2+
SMILES:   O(C(=O)C)CC([N+](C)(C)C)C
InChI:   InChI=1/C8H18NO2/c1-7(9(3,4)5)6-11-8(2)10/h7H,6H2,1-5H3/q+1/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.237 g/mol  logS: -0.10079  SlogP: 0.6442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.257371  Sterimol/B1: 2.28607  Sterimol/B2: 3.38835  Sterimol/B3: 3.55255
  Sterimol/B4: 5.90894  Sterimol/L: 10.9154 
 
 Surface and Volume Properties
  Accessible surface: 367.436  Positive charged surface: 294.068  Negative charged surface: 73.3688  Volume: 174.375
  Hydrophobic surface: 264.993  Hydrophilic surface: 102.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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.