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PUBCHEM-ZINC02001085

 MMsINC code: MMs02843389
Type: Neutral
Formula: C10H22NO+
SMILES:   O=C(C(C)(C)C)CC[N+](C)(C)C
InChI:   InChI=1/C10H22NO/c1-10(2,3)9(12)7-8-11(4,5)6/h7-8H2,1-6H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.292 g/mol  logS: -0.18399  SlogP: 1.6979  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.163745  Sterimol/B1: 2.57805  Sterimol/B2: 3.62312  Sterimol/B3: 3.62519
  Sterimol/B4: 4.16907  Sterimol/L: 12.1811 
 
 Surface and Volume Properties
  Accessible surface: 406.927  Positive charged surface: 333.532  Negative charged surface: 73.3951  Volume: 204
  Hydrophobic surface: 277.63  Hydrophilic surface: 129.297
 
 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.