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PUBCHEM-ZINC05465201

MMsINC code: MMs03277447

Type: Neutral
Formula: C16H25NO2
SMILES:   O(CC)c1ccccc1C(=O)NC(CCCCC)C
InChI:   InChI=1/C16H25NO2/c1-4-6-7-10-13(3)17-16(18)14-11-8-9-12-15(14)19-5-2/h8-9,11-13H,4-7,10H2,1-3H3,(H,17,18)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=45.633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.381 g/mol  logS: -4.31045  SlogP: 3.7839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12498  Sterimol/B1: 2.92001  Sterimol/B2: 3.89785  Sterimol/B3: 5.54952
  Sterimol/B4: 6.50541  Sterimol/L: 16.1333 
 
 Surface and Volume Properties
  Accessible surface: 570.278  Positive charged surface: 408.121  Negative charged surface: 162.157  Volume: 290.25
  Hydrophobic surface: 476.087  Hydrophilic surface: 94.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.