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IBS-ZINC04085291

 MMsINC code: MMs01879528
Type: Ionized
Formula: C22H24NO6+
SMILES:   O1c2c(C=C(c3cc(OC)ccc3OC)C1=O)ccc(O)c2C[NH+]1CCOCC1
InChI:   InChI=1/C22H23NO6/c1-26-15-4-6-20(27-2)16(12-15)17-11-14-3-5-19(24)18(21(14)29-22(17)25)13-23-7-9-28-10-8-23/h3-6,11-12,24H,7-10,13H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.435 g/mol  logS: -4.42584  SlogP: 1.5505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694499  Sterimol/B1: 2.83051  Sterimol/B2: 3.39649  Sterimol/B3: 5.00805
  Sterimol/B4: 6.74997  Sterimol/L: 19.0149 
 
 Surface and Volume Properties
  Accessible surface: 660.768  Positive charged surface: 518.379  Negative charged surface: 142.389  Volume: 374.125
  Hydrophobic surface: 545.523  Hydrophilic surface: 115.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01879527
IBS-ZINC04085291