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PUBCHEM-ZINC02384654

MMsINC code: MMs02886396

Type: Neutral
Formula: C17H23NO2
SMILES:   O(C(=O)c1ccccc1N)C\C=C(/CCC=C(C)C)\C
InChI:   InChI=1/C17H23NO2/c1-13(2)7-6-8-14(3)11-12-20-17(19)15-9-4-5-10-16(15)18/h4-5,7,9-11H,6,8,12,18H2,1-3H3/b14-11+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=76.7388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.376 g/mol  logS: -4.49838  SlogP: 4.1183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026509  Sterimol/B1: 2.93454  Sterimol/B2: 2.95874  Sterimol/B3: 3.373
  Sterimol/B4: 7.46966  Sterimol/L: 17.3815 
 
 Surface and Volume Properties
  Accessible surface: 584.55  Positive charged surface: 385.452  Negative charged surface: 199.099  Volume: 294.5
  Hydrophobic surface: 475.88  Hydrophilic surface: 108.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.