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PUBCHEM-ZINC05903550

 MMsINC code: MMs03437152
Type: Neutral
Formula: C24H29NO5
SMILES:   O(CCC(C)C)c1ccc(cc1OC)\C=C/C(=O)Nc1ccccc1C(OCC)=O
InChI:   InChI=1/C24H29NO5/c1-5-29-24(27)19-8-6-7-9-20(19)25-23(26)13-11-18-10-12-21(22(16-18)28-4)30-15-14-17(2)3/h6-13,16-17H,5,14-15H2,1-4H3,(H,25,26)/b13-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.498 g/mol  logS: -6.22981  SlogP: 4.9487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119295  Sterimol/B1: 2.40705  Sterimol/B2: 3.54193  Sterimol/B3: 7.28085
  Sterimol/B4: 9.4173  Sterimol/L: 18.3938 
 
 Surface and Volume Properties
  Accessible surface: 769.617  Positive charged surface: 544.438  Negative charged surface: 225.178  Volume: 412.25
  Hydrophobic surface: 650.099  Hydrophilic surface: 119.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.