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PUBCHEM-ZINC01930375

 MMsINC code: MMs02831617
Type: Neutral
Formula: C21H23NO4
SMILES:   O1CCOc2c1cc(NC(=O)\C=C\c1ccc(OCCCC)cc1)cc2
InChI:   InChI=1/C21H23NO4/c1-2-3-12-24-18-8-4-16(5-9-18)6-11-21(23)22-17-7-10-19-20(15-17)26-14-13-25-19/h4-11,15H,2-3,12-14H2,1H3,(H,22,23)/b11-6+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.418 g/mol  logS: -5.20487  SlogP: 4.2886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0114828  Sterimol/B1: 2.80258  Sterimol/B2: 3.28022  Sterimol/B3: 3.454
  Sterimol/B4: 5.82287  Sterimol/L: 23.4439 
 
 Surface and Volume Properties
  Accessible surface: 669.926  Positive charged surface: 455.412  Negative charged surface: 214.514  Volume: 351.625
  Hydrophobic surface: 573.448  Hydrophilic surface: 96.478
 
 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.