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PUBCHEM-ZINC06305819

 MMsINC code: MMs03668596
Type: Neutral
Formula: C23H25NO3
SMILES:   O(CCC(C)C)C(=O)/C(/NC(=O)\C=C\c1ccccc1)=C\c1ccccc1
InChI:   InChI=1/C23H25NO3/c1-18(2)15-16-27-23(26)21(17-20-11-7-4-8-12-20)24-22(25)14-13-19-9-5-3-6-10-19/h3-14,17-18H,15-16H2,1-2H3,(H,24,25)/b14-13+,21-17-

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Potential Energy
Epot(MMFF94)=118.797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.457 g/mol  logS: -6.34369  SlogP: 4.4464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287012  Sterimol/B1: 2.4644  Sterimol/B2: 3.1178  Sterimol/B3: 3.88971
  Sterimol/B4: 10.6936  Sterimol/L: 19.8075 
 
 Surface and Volume Properties
  Accessible surface: 700.861  Positive charged surface: 406.688  Negative charged surface: 294.173  Volume: 376.625
  Hydrophobic surface: 596.15  Hydrophilic surface: 104.711
 
 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.