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PUBCHEM-ZINC05591027

 MMsINC code: MMs03315686
Type: Neutral
Formula: C12H23NO
SMILES:   O=C(N1CCCC1)C(CCCC)CC
InChI:   InChI=1/C12H23NO/c1-3-5-8-11(4-2)12(14)13-9-6-7-10-13/h11H,3-10H2,1-2H3/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.3945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.322 g/mol  logS: -2.68128  SlogP: 2.8252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116028  Sterimol/B1: 2.46454  Sterimol/B2: 2.94932  Sterimol/B3: 3.9025
  Sterimol/B4: 6.87966  Sterimol/L: 13.71 
 
 Surface and Volume Properties
  Accessible surface: 456.487  Positive charged surface: 352.82  Negative charged surface: 103.668  Volume: 228
  Hydrophobic surface: 389.423  Hydrophilic surface: 67.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.