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PUBCHEM-ZINC05158809

 MMsINC code: MMs03214893
Type: Neutral
Formula: C21H25NO4
SMILES:   O1C2=C(C=CC1(C)C)C(=O)N(c1c2ccc(OC)c1OCC=C(C)C)C
InChI:   InChI=1/C21H25NO4/c1-13(2)10-12-25-19-16(24-6)8-7-14-17(19)22(5)20(23)15-9-11-21(3,4)26-18(14)15/h7-11H,12H2,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.434 g/mol  logS: -4.77207  SlogP: 4.0927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431469  Sterimol/B1: 2.41742  Sterimol/B2: 4.41888  Sterimol/B3: 5.40705
  Sterimol/B4: 5.76914  Sterimol/L: 17.489 
 
 Surface and Volume Properties
  Accessible surface: 610.006  Positive charged surface: 433.716  Negative charged surface: 176.29  Volume: 353.5
  Hydrophobic surface: 504.053  Hydrophilic surface: 105.953
 
 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.