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PUBCHEM-ZINC01996455

 MMsINC code: MMs02839460
Type: Neutral
Formula: C22H23NO4
SMILES:   O1c2c(cccc2)C(=O)C(C)=C1c1cc(CN2CCOCC2)c(OC)cc1
InChI:   InChI=1/C22H23NO4/c1-15-21(24)18-5-3-4-6-20(18)27-22(15)16-7-8-19(25-2)17(13-16)14-23-9-11-26-12-10-23/h3-8,13H,9-12,14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.429 g/mol  logS: -4.77875  SlogP: 3.8001  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0664612  Sterimol/B1: 2.71743  Sterimol/B2: 2.8605  Sterimol/B3: 4.39227
  Sterimol/B4: 8.21018  Sterimol/L: 16.2077 
 
 Surface and Volume Properties
  Accessible surface: 618.848  Positive charged surface: 447.762  Negative charged surface: 171.086  Volume: 355.125
  Hydrophobic surface: 560.552  Hydrophilic surface: 58.296
 
 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


MMs02839461
PUBCHEM-ZINC01996455