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PUBCHEM-ZINC02019874

 MMsINC code: MMs02855451
Type: Neutral
Formula: C21H23NO4
SMILES:   O1c2c(cccc2OCCN(C)C)C(=O)C(c2ccc(OC)cc2)=C1C
InChI:   InChI=1/C21H23NO4/c1-14-19(15-8-10-16(24-4)11-9-15)20(23)17-6-5-7-18(21(17)26-14)25-13-12-22(2)3/h5-11H,12-13H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.418 g/mol  logS: -4.56409  SlogP: 3.6419  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0457038  Sterimol/B1: 3.10432  Sterimol/B2: 3.1527  Sterimol/B3: 4.11731
  Sterimol/B4: 8.01219  Sterimol/L: 19.0139 
 
 Surface and Volume Properties
  Accessible surface: 652.139  Positive charged surface: 480.685  Negative charged surface: 171.454  Volume: 348.625
  Hydrophobic surface: 603.335  Hydrophilic surface: 48.804
 
 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


MMs02855452
PUBCHEM-ZINC02019874