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IBS-ZINC00293660

 MMsINC code: MMs01734504
Type: Neutral
Formula: C19H23NO4
SMILES:   O(C)c1ccc(cc1O)CN1CCc2cc(OC)c(OC)cc2C1
InChI:   InChI=1/C19H23NO4/c1-22-17-5-4-13(8-16(17)21)11-20-7-6-14-9-18(23-2)19(24-3)10-15(14)12-20/h4-5,8-10,21H,6-7,11-12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.396 g/mol  logS: -2.99729  SlogP: 3.50907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115866  Sterimol/B1: 2.30172  Sterimol/B2: 5.27932  Sterimol/B3: 5.70435
  Sterimol/B4: 6.21277  Sterimol/L: 17.0057 
 
 Surface and Volume Properties
  Accessible surface: 606.885  Positive charged surface: 486.391  Negative charged surface: 120.495  Volume: 324.375
  Hydrophobic surface: 523.515  Hydrophilic surface: 83.37
 
 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


MMs01734505
IBS-ZINC00293660