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PUBCHEM-ZINC01945414

MMsINC code: MMs02833702

Type: Neutral
Formula: C22H25NO5
SMILES:   O(C(C)C)c1ccc(cc1OC)\C=C\C(=O)Nc1cc(ccc1)C(OCC)=O
InChI:   InChI=1/C22H25NO5/c1-5-27-22(25)17-7-6-8-18(14-17)23-21(24)12-10-16-9-11-19(28-15(2)3)20(13-16)26-4/h6-15H,5H2,1-4H3,(H,23,24)/b12-10+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=112.171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.444 g/mol  logS: -5.32481  SlogP: 4.311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205414  Sterimol/B1: 3.12546  Sterimol/B2: 4.03112  Sterimol/B3: 4.70942
  Sterimol/B4: 6.8615  Sterimol/L: 22.2614 
 
 Surface and Volume Properties
  Accessible surface: 719.281  Positive charged surface: 477.222  Negative charged surface: 242.059  Volume: 378.25
  Hydrophobic surface: 557.992  Hydrophilic surface: 161.289
 
 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.