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PUBCHEM-ZINC05690209

 MMsINC code: MMs03349970
Type: Neutral
Formula: C15H23NO2
SMILES:   OC=1CC(CC(=O)C=1/C(/NCC=C)=C\CC)(C)C
InChI:   InChI=1/C15H23NO2/c1-5-7-11(16-8-6-2)14-12(17)9-15(3,4)10-13(14)18/h6-7,16-17H,2,5,8-10H2,1,3-4H3/b11-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.354 g/mol  logS: -2.61339  SlogP: 3.2571  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.138237  Sterimol/B1: 2.38995  Sterimol/B2: 3.46814  Sterimol/B3: 4.54691
  Sterimol/B4: 8.95368  Sterimol/L: 13.3487 
 
 Surface and Volume Properties
  Accessible surface: 508.302  Positive charged surface: 333.199  Negative charged surface: 175.103  Volume: 267.5
  Hydrophobic surface: 323.24  Hydrophilic surface: 185.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.