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NCID-ZINC05546197

 MMsINC code: MMs02473984
Type: Tautomer
Formula: C26H33NO5
SMILES:   O(C)c1ccc(cc1)/C(=C(/O)\c1ccc(OC)cc1)/C(=O)C(=O)N(CCCC)CCCC
InChI:   InChI=1/C26H33NO5/c1-5-7-17-27(18-8-6-2)26(30)25(29)23(19-9-13-21(31-3)14-10-19)24(28)20-11-15-22(32-4)16-12-20/h9-16,28H,5-8,17-18H2,1-4H3/b24-23+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.552 g/mol  logS: -5.90292  SlogP: 5.128  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.162026  Sterimol/B1: 2.33559  Sterimol/B2: 2.69938  Sterimol/B3: 6.53769
  Sterimol/B4: 11.2699  Sterimol/L: 17.8379 
 
 Surface and Volume Properties
  Accessible surface: 758.565  Positive charged surface: 567.783  Negative charged surface: 190.783  Volume: 445.125
  Hydrophobic surface: 646.447  Hydrophilic surface: 112.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02473980
NCID-ZINC05546197