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PUBCHEM-ZINC05966908

 MMsINC code: MMs03466714
Type: Ionized
Formula: C19H20NO4+
SMILES:   O1c2c-3c4C([NH+](CCc4cc2OC1)C)C(O)c1c-3cccc1OC
InChI:   InChI=1/C19H19NO4/c1-20-7-6-10-8-13-19(24-9-23-13)16-11-4-3-5-12(22-2)15(11)18(21)17(20)14(10)16/h3-5,8,17-18,21H,6-7,9H2,1-2H3/p+1/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.372 g/mol  logS: -3.76753  SlogP: 1.44077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710982  Sterimol/B1: 2.36773  Sterimol/B2: 2.74303  Sterimol/B3: 3.81457
  Sterimol/B4: 10.234  Sterimol/L: 13.1813 
 
 Surface and Volume Properties
  Accessible surface: 532.448  Positive charged surface: 418.357  Negative charged surface: 106.19  Volume: 305.25
  Hydrophobic surface: 424.451  Hydrophilic surface: 107.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs03466713
PUBCHEM-ZINC05966908