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MICROSOURCE-ZINC03201973

 MMsINC code: MMs02188059
Type: Neutral
Formula: C8H18NO2+
SMILES:   O(C(=O)C(C[N+](C)(C)C)C)C
InChI:   InChI=1/C8H18NO2/c1-7(8(10)11-5)6-9(2,3)4/h7H,6H2,1-5H3/q+1/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.237 g/mol  logS: 0.15009  SlogP: 0.5017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233289  Sterimol/B1: 2.19639  Sterimol/B2: 3.22145  Sterimol/B3: 3.5117
  Sterimol/B4: 6.50668  Sterimol/L: 10.2985 
 
 Surface and Volume Properties
  Accessible surface: 365.32  Positive charged surface: 321.804  Negative charged surface: 43.5157  Volume: 177
  Hydrophobic surface: 273.404  Hydrophilic surface: 91.916
 
 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.