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IFLAB-ZINC00951074

 MMsINC code: MMs01981849
Type: Neutral
Formula: C23H23NO5
SMILES:   O(C(=O)c1ccc(cc1)C(C)(C)C)c1ccc(cc1OC)\C=C(/C#N)\C(OC)=O
InChI:   InChI=1/C23H23NO5/c1-23(2,3)18-9-7-16(8-10-18)22(26)29-19-11-6-15(13-20(19)27-4)12-17(14-24)21(25)28-5/h6-13H,1-5H3/b17-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.439 g/mol  logS: -6.84341  SlogP: 4.29188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357352  Sterimol/B1: 2.81071  Sterimol/B2: 3.06904  Sterimol/B3: 4.27085
  Sterimol/B4: 7.88732  Sterimol/L: 21.5053 
 
 Surface and Volume Properties
  Accessible surface: 706.16  Positive charged surface: 458.608  Negative charged surface: 247.552  Volume: 386
  Hydrophobic surface: 522.498  Hydrophilic surface: 183.662
 
 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.