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ASINEX-ZINC00188170

 MMsINC code: MMs00088107
Type: Ionized
Formula: C18H22NO4+
SMILES:   O(C)c1cccc(C2[NH2+]CCc3c2cc(OC)c(OC)c3)c1O
InChI:   InChI=1/C18H21NO4/c1-21-14-6-4-5-12(18(14)20)17-13-10-16(23-3)15(22-2)9-11(13)7-8-19-17/h4-6,9-10,17,19-20H,7-8H2,1-3H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.377 g/mol  logS: -2.84195  SlogP: 1.72237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103098  Sterimol/B1: 3.43362  Sterimol/B2: 4.85149  Sterimol/B3: 5.44945
  Sterimol/B4: 6.7094  Sterimol/L: 16.3506 
 
 Surface and Volume Properties
  Accessible surface: 570.263  Positive charged surface: 478.026  Negative charged surface: 92.2374  Volume: 310.625
  Hydrophobic surface: 483.688  Hydrophilic surface: 86.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00088106
ASINEX-ZINC00188170