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PUBCHEM-ZINC05763996

 MMsINC code: MMs03377390
Type: Neutral
Formula: C19H35NO2
SMILES:   OC(CCC(=O)N(CC1C2CC(CC2)C1C)CCC(C)C)C
InChI:   InChI=1/C19H35NO2/c1-13(2)9-10-20(19(22)8-5-14(3)21)12-18-15(4)16-6-7-17(18)11-16/h13-18,21H,5-12H2,1-4H3/t14-,15-,16-,17+,18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.494 g/mol  logS: -4.52767  SlogP: 3.7043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1164  Sterimol/B1: 2.17203  Sterimol/B2: 5.10919  Sterimol/B3: 5.428
  Sterimol/B4: 7.65725  Sterimol/L: 13.9772 
 
 Surface and Volume Properties
  Accessible surface: 593.378  Positive charged surface: 458.245  Negative charged surface: 135.133  Volume: 341.375
  Hydrophobic surface: 462.581  Hydrophilic surface: 130.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.