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ENAMINE-ZINC03541579

 MMsINC code: MMs01498646
Type: Neutral
Formula: C21H22N2O5
SMILES:   O1c2c(ccc(OC)c2)C(=CC1=O)CN(CC(=O)Nc1ccc(OC)cc1)C
InChI:   InChI=1/C21H22N2O5/c1-23(13-20(24)22-15-4-6-16(26-2)7-5-15)12-14-10-21(25)28-19-11-17(27-3)8-9-18(14)19/h4-11H,12-13H2,1-3H3,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.416 g/mol  logS: -4.77567  SlogP: 2.5767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0955552  Sterimol/B1: 3.82197  Sterimol/B2: 4.71761  Sterimol/B3: 4.91344
  Sterimol/B4: 6.60617  Sterimol/L: 18.9264 
 
 Surface and Volume Properties
  Accessible surface: 656.951  Positive charged surface: 460.453  Negative charged surface: 196.498  Volume: 356
  Hydrophobic surface: 522.13  Hydrophilic surface: 134.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01498647
ENAMINE-ZINC03541579