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PUBCHEM-ZINC03636371

 MMsINC code: MMs03029968
Type: Neutral
Formula: C17H23NO2
SMILES:   O(C(C)C)c1ccc(cc1)C(CC=C)(CC=C)C(=O)N
InChI:   InChI=1/C17H23NO2/c1-5-11-17(12-6-2,16(18)19)14-7-9-15(10-8-14)20-13(3)4/h5-10,13H,1-2,11-12H2,3-4H3,(H2,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.0796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.376 g/mol  logS: -4.16249  SlogP: 3.3491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154268  Sterimol/B1: 3.18476  Sterimol/B2: 3.86442  Sterimol/B3: 3.93325
  Sterimol/B4: 6.45443  Sterimol/L: 14.8489 
 
 Surface and Volume Properties
  Accessible surface: 534.995  Positive charged surface: 336.956  Negative charged surface: 198.038  Volume: 291.25
  Hydrophobic surface: 331.875  Hydrophilic surface: 203.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.