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PUBCHEM-ZINC02518989

 MMsINC code: MMs02891847
Type: Neutral
Formula: C14H17NO2
SMILES:   O=C(\C=C\c1[nH]c(\C=C\C(=O)C)c(C)c1C)C
InChI:   InChI=1/C14H17NO2/c1-9(16)5-7-13-11(3)12(4)14(15-13)8-6-10(2)17/h5-8,15H,1-4H3/b7-5+,8-6+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.7003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.295 g/mol  logS: -2.09106  SlogP: 2.83594  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0193106  Sterimol/B1: 2.30473  Sterimol/B2: 2.51185  Sterimol/B3: 2.52112
  Sterimol/B4: 8.20476  Sterimol/L: 13.8751 
 
 Surface and Volume Properties
  Accessible surface: 499.297  Positive charged surface: 275.214  Negative charged surface: 224.083  Volume: 241.375
  Hydrophobic surface: 412.774  Hydrophilic surface: 86.523
 
 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.