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PUBCHEM-ZINC05673324

 MMsINC code: MMs03342992
Type: Neutral
Formula: C12H23NO
SMILES:   O=C(N1CC(CC(C1)C)C)CC(C)C
InChI:   InChI=1/C12H23NO/c1-9(2)5-12(14)13-7-10(3)6-11(4)8-13/h9-11H,5-8H2,1-4H3/t10-,11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.5351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.322 g/mol  logS: -2.05438  SlogP: 2.537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927798  Sterimol/B1: 2.16113  Sterimol/B2: 3.02145  Sterimol/B3: 3.59051
  Sterimol/B4: 7.31125  Sterimol/L: 12.842 
 
 Surface and Volume Properties
  Accessible surface: 444.609  Positive charged surface: 341.776  Negative charged surface: 102.834  Volume: 223.5
  Hydrophobic surface: 339.216  Hydrophilic surface: 105.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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.