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CHEMBRIDGE-ZINC04894335

 MMsINC code: MMs00809395
Type: Neutral
Formula: C13H25NO
SMILES:   O=C(N1CCCCC1CC)C(CC)CC
InChI:   InChI=1/C13H25NO/c1-4-11(5-2)13(15)14-10-8-7-9-12(14)6-3/h11-12H,4-10H2,1-3H3/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.7772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.349 g/mol  logS: -2.38159  SlogP: 3.2137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224683  Sterimol/B1: 2.56535  Sterimol/B2: 2.8926  Sterimol/B3: 4.96943
  Sterimol/B4: 7.01888  Sterimol/L: 11.5872 
 
 Surface and Volume Properties
  Accessible surface: 450.712  Positive charged surface: 343.193  Negative charged surface: 107.519  Volume: 240.125
  Hydrophobic surface: 377.75  Hydrophilic surface: 72.962
 
 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.