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IBS-ZINC05303410

 MMsINC code: MMs01937378
Type: Neutral
Formula: C18H21NO5
SMILES:   O(C)c1cc(OC)c(OC)cc1CNCc1ccc(cc1)C(O)=O
InChI:   InChI=1/C18H21NO5/c1-22-15-9-17(24-3)16(23-2)8-14(15)11-19-10-12-4-6-13(7-5-12)18(20)21/h4-9,19H,10-11H2,1-3H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.368 g/mol  logS: -3.01382  SlogP: 3.2332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106097  Sterimol/B1: 2.2439  Sterimol/B2: 3.38002  Sterimol/B3: 4.62733
  Sterimol/B4: 9.14517  Sterimol/L: 17.0474 
 
 Surface and Volume Properties
  Accessible surface: 624.454  Positive charged surface: 469.01  Negative charged surface: 155.444  Volume: 317.875
  Hydrophobic surface: 486.479  Hydrophilic surface: 137.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: no related molecules available.