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ASINEX-ZINC04488520

 MMsINC code: MMs00342236
Type: Ionized
Formula: C19H22NO4+
SMILES:   O1c2cc(ccc2OC1)C[NH2+]Cc1cc(OC)c(OCC=C)cc1
InChI:   InChI=1/C19H21NO4/c1-3-8-22-16-6-4-14(9-18(16)21-2)11-20-12-15-5-7-17-19(10-15)24-13-23-17/h3-7,9-10,20H,1,8,11-13H2,2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.388 g/mol  logS: -3.42098  SlogP: 2.7851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.099654  Sterimol/B1: 2.38957  Sterimol/B2: 3.37729  Sterimol/B3: 5.34578
  Sterimol/B4: 7.64811  Sterimol/L: 19.5831 
 
 Surface and Volume Properties
  Accessible surface: 636.378  Positive charged surface: 457.651  Negative charged surface: 178.727  Volume: 329.375
  Hydrophobic surface: 486.355  Hydrophilic surface: 150.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs00342235
ASINEX-ZINC04488520