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PUBCHEM-ZINC04318895

 MMsINC code: MMs03113454
Type: Neutral
Formula: C23H25NO4
SMILES:   O(CC#N)c1ccc(cc1OC)\C=C\C(OCc1ccc(cc1)C(C)(C)C)=O
InChI:   InChI=1/C23H25NO4/c1-23(2,3)19-9-5-18(6-10-19)16-28-22(25)12-8-17-7-11-20(27-14-13-24)21(15-17)26-4/h5-12,15H,14,16H2,1-4H3/b12-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.456 g/mol  logS: -6.53804  SlogP: 4.91808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02697  Sterimol/B1: 2.89632  Sterimol/B2: 4.33953  Sterimol/B3: 4.79868
  Sterimol/B4: 6.37392  Sterimol/L: 21.675 
 
 Surface and Volume Properties
  Accessible surface: 717.681  Positive charged surface: 453.252  Negative charged surface: 264.428  Volume: 386.25
  Hydrophobic surface: 508.929  Hydrophilic surface: 208.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.