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PUBCHEM-ZINC01983804

 MMsINC code: MMs02837450
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)=113.501 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: 0.0327028  Sterimol/B1: 2.39302  Sterimol/B2: 2.46552  Sterimol/B3: 5.12509
  Sterimol/B4: 10.9365  Sterimol/L: 20.9716 
 
 Surface and Volume Properties
  Accessible surface: 782.25  Positive charged surface: 529.515  Negative charged surface: 252.736  Volume: 411.75
  Hydrophobic surface: 638.732  Hydrophilic surface: 143.518
 
 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.