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PUBCHEM-ZINC02559362

 MMsINC code: MMs02900959
Type: Ionized
Formula: C18H20NO4+
SMILES:   O(C)c1c2-c3cc(OC)c(O)cc3CC3[NH2+]CCc(cc1O)c23
InChI:   InChI=1/C18H19NO4/c1-22-15-8-11-10(7-13(15)20)5-12-16-9(3-4-19-12)6-14(21)18(23-2)17(11)16/h6-8,12,19-21H,3-5H2,1-2H3/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.4586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.361 g/mol  logS: -3.27197  SlogP: 1.59414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930625  Sterimol/B1: 2.42942  Sterimol/B2: 4.62051  Sterimol/B3: 5.4571
  Sterimol/B4: 5.6131  Sterimol/L: 14.1062 
 
 Surface and Volume Properties
  Accessible surface: 519.328  Positive charged surface: 401.509  Negative charged surface: 113.439  Volume: 299
  Hydrophobic surface: 386.063  Hydrophilic surface: 133.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02900958
PUBCHEM-ZINC02559362