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AURORAFEINCHEMIE-ZINC01280033

 MMsINC code: MMs00448235
Type: Neutral
Formula: C10H20NO+
SMILES:   OC1CC2[N+](C(C1)CCC2)(C)C
InChI:   InChI=1/C10H20NO/c1-11(2)8-4-3-5-9(11)7-10(12)6-8/h8-10,12H,3-7H2,1-2H3/q+1/t8-,9+,10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.276 g/mol  logS: -0.46204  SlogP: 1.1386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.583989  Sterimol/B1: 2.01213  Sterimol/B2: 3.52965  Sterimol/B3: 3.72449
  Sterimol/B4: 6.40575  Sterimol/L: 9.29888 
 
 Surface and Volume Properties
  Accessible surface: 351.492  Positive charged surface: 301.34  Negative charged surface: 50.1523  Volume: 182.625
  Hydrophobic surface: 280.747  Hydrophilic surface: 70.745
 
 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.