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PUBCHEM-ZINC05966815

 MMsINC code: MMs03466599
Type: Ionized
Formula: C19H22NO4+
SMILES:   O(C)c1cc2-c3c4C([NH+](CCc4cc(O)c3O)C)Cc2cc1OC
InChI:   InChI=1/C19H21NO4/c1-20-5-4-10-7-14(21)19(22)18-12-9-16(24-3)15(23-2)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.388 g/mol  logS: -3.40292  SlogP: 1.54544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627945  Sterimol/B1: 2.02705  Sterimol/B2: 3.00307  Sterimol/B3: 3.60308
  Sterimol/B4: 9.52551  Sterimol/L: 13.5055 
 
 Surface and Volume Properties
  Accessible surface: 549.949  Positive charged surface: 443.295  Negative charged surface: 99.4419  Volume: 315.125
  Hydrophobic surface: 431.956  Hydrophilic surface: 117.993
 
 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:


MMs03466598
PUBCHEM-ZINC05966815