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MDPI-ZINC03847190

 MMsINC code: MMs02180647
Type: Ionized
Formula: C18H22NO4+
SMILES:   O(C)c1cc(ccc1O)C1c2cc(OC)c(OC)cc2C[NH2+]C1
InChI:   InChI=1/C18H21NO4/c1-21-16-6-11(4-5-15(16)20)14-10-19-9-12-7-17(22-2)18(23-3)8-13(12)14/h4-8,14,19-20H,9-10H2,1-3H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.377 g/mol  logS: -2.71651  SlogP: 1.8933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135124  Sterimol/B1: 2.05441  Sterimol/B2: 5.88515  Sterimol/B3: 6.05294
  Sterimol/B4: 6.59754  Sterimol/L: 15.6591 
 
 Surface and Volume Properties
  Accessible surface: 571.6  Positive charged surface: 482.446  Negative charged surface: 89.1536  Volume: 313.25
  Hydrophobic surface: 458.494  Hydrophilic surface: 113.106
 
 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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MMs02180646
MDPI-ZINC03847190