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PUBCHEM-ZINC06620781

 MMsINC code: MMs03823458
Type: Tautomer
Formula: C24H27NO5
SMILES:   O(CCCC)c1cc(ccc1)/C(/O)=C\1/C(N(CCOC)C(=O)C/1=O)c1ccccc1
InChI:   InChI=1/C24H27NO5/c1-3-4-14-30-19-12-8-11-18(16-19)22(26)20-21(17-9-6-5-7-10-17)25(13-15-29-2)24(28)23(20)27/h5-12,16,21,26H,3-4,13-15H2,1-2H3/b22-20-/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.482 g/mol  logS: -5.09982  SlogP: 4.0291  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.107058  Sterimol/B1: 3.58131  Sterimol/B2: 4.5151  Sterimol/B3: 5.71852
  Sterimol/B4: 5.76929  Sterimol/L: 19.8558 
 
 Surface and Volume Properties
  Accessible surface: 697.076  Positive charged surface: 481.411  Negative charged surface: 215.665  Volume: 402.5
  Hydrophobic surface: 558.666  Hydrophilic surface: 138.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03823456
PUBCHEM-ZINC06620781