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MDPI-ZINC01719374

 MMsINC code: MMs02176070
Type: Ionized
Formula: C18H20NO4+
SMILES:   O(C)c1cc2c(cc1O)C1c3cc(O)c(OC)cc3C[NH+](C1)C2
InChI:   InChI=1/C18H19NO4/c1-22-17-3-10-7-19-8-11-4-18(23-2)16(21)6-13(11)14(9-19)12(10)5-15(17)20/h3-6,14,20-21H,7-9H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.361 g/mol  logS: -2.55753  SlogP: 1.6918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211513  Sterimol/B1: 2.32646  Sterimol/B2: 3.69743  Sterimol/B3: 5.82093
  Sterimol/B4: 6.22278  Sterimol/L: 15.0756 
 
 Surface and Volume Properties
  Accessible surface: 540.653  Positive charged surface: 433.17  Negative charged surface: 107.482  Volume: 297.125
  Hydrophobic surface: 410.537  Hydrophilic surface: 130.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02176069
MDPI-ZINC01719374