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MICROSOURCE-ZINC03201971

 MMsINC code: MMs02188058
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7888 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: 0.228251  Sterimol/B1: 2.20902  Sterimol/B2: 3.09623  Sterimol/B3: 3.50576
  Sterimol/B4: 6.48056  Sterimol/L: 10.3768 
 
 Surface and Volume Properties
  Accessible surface: 365.842  Positive charged surface: 322.896  Negative charged surface: 42.9462  Volume: 173.75
  Hydrophobic surface: 273.636  Hydrophilic surface: 92.206
 
 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.