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IBS-ZINC01852336

 MMsINC code: MMs01778913
Type: Neutral
Formula: C21H23NO4
SMILES:   O1c2c(ccc(O)c2CN(CC)CC)C(=CC1=O)c1ccc(OC)cc1
InChI:   InChI=1/C21H23NO4/c1-4-22(5-2)13-18-19(23)11-10-16-17(12-20(24)26-21(16)18)14-6-8-15(25-3)9-7-14/h6-12,23H,4-5,13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.418 g/mol  logS: -4.76279  SlogP: 3.67699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0804871  Sterimol/B1: 2.65674  Sterimol/B2: 3.46595  Sterimol/B3: 4.98393
  Sterimol/B4: 6.90117  Sterimol/L: 17.4452 
 
 Surface and Volume Properties
  Accessible surface: 620.819  Positive charged surface: 425.412  Negative charged surface: 195.408  Volume: 346.25
  Hydrophobic surface: 474.726  Hydrophilic surface: 146.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01778914
IBS-ZINC01852336