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PUBCHEM-ZINC05967069

 MMsINC code: MMs03466879
Type: Ionized
Formula: C20H24NO5+
SMILES:   O(C)c1c2-c3c4c(cc(OC)c3O)C(O)C[NH+](C4Cc2ccc1OC)C
InChI:   InChI=1/C20H23NO5/c1-21-9-13(22)11-8-15(25-3)19(23)18-16-10(7-12(21)17(11)18)5-6-14(24-2)20(16)26-4/h5-6,8,12-13,22-23H,7,9H2,1-4H3/p+1/t12-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.77 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.414 g/mol  logS: -3.55124  SlogP: 1.43487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093019  Sterimol/B1: 1.97015  Sterimol/B2: 3.59293  Sterimol/B3: 3.78074
  Sterimol/B4: 11.0373  Sterimol/L: 15.1792 
 
 Surface and Volume Properties
  Accessible surface: 586.051  Positive charged surface: 485.444  Negative charged surface: 96.765  Volume: 342.5
  Hydrophobic surface: 471.657  Hydrophilic surface: 114.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03466878
PUBCHEM-ZINC05967069