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PUBCHEM-ZINC02005160

 MMsINC code: MMs02845653
Type: Neutral
Formula: C11H23NO
SMILES:   O=C(NC(C(CCC)CCC)C)C
InChI:   InChI=1/C11H23NO/c1-5-7-11(8-6-2)9(3)12-10(4)13/h9,11H,5-8H2,1-4H3,(H,12,13)/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.8006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.311 g/mol  logS: -2.88931  SlogP: 2.7274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174819  Sterimol/B1: 2.06759  Sterimol/B2: 3.151  Sterimol/B3: 3.79691
  Sterimol/B4: 8.87832  Sterimol/L: 12.0793 
 
 Surface and Volume Properties
  Accessible surface: 449.407  Positive charged surface: 316.635  Negative charged surface: 132.772  Volume: 217.25
  Hydrophobic surface: 341.201  Hydrophilic surface: 108.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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.