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APOLLO-ZINC04285427

 MMsINC code: MMs00058299
Type: Neutral
Formula: C8H18NO+
SMILES:   OC1CC[N+](CC1C)(C)C
InChI:   InChI=1/C8H18NO/c1-7-6-9(2,3)5-4-8(7)10/h7-8,10H,4-6H2,1-3H3/q+1/t7-,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.238 g/mol  logS: 0.09034  SlogP: 0.4635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.287803  Sterimol/B1: 2.46376  Sterimol/B2: 3.16817  Sterimol/B3: 3.42347
  Sterimol/B4: 5.78399  Sterimol/L: 9.47384 
 
 Surface and Volume Properties
  Accessible surface: 339.692  Positive charged surface: 298.201  Negative charged surface: 41.4915  Volume: 162.25
  Hydrophobic surface: 232.508  Hydrophilic surface: 107.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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.