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NCID-ZINC01563860

 MMsINC code: MMs02225605
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.2695 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: 0.257332  Sterimol/B1: 2.28406  Sterimol/B2: 3.31293  Sterimol/B3: 3.55156
  Sterimol/B4: 5.85559  Sterimol/L: 10.9114 
 
 Surface and Volume Properties
  Accessible surface: 365.968  Positive charged surface: 293.474  Negative charged surface: 72.4931  Volume: 175
  Hydrophobic surface: 261.146  Hydrophilic surface: 104.822
 
 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.