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PUBCHEM-ZINC05599938

 MMsINC code: MMs03320084
Type: Ionized
Formula: C19H22NO4+
SMILES:   O1c2c(OC1)cc1c(c2)C([NH+](CC1)C)C(O)c1ccc(OC)cc1
InChI:   InChI=1/C19H21NO4/c1-20-8-7-13-9-16-17(24-11-23-16)10-15(13)18(20)19(21)12-3-5-14(22-2)6-4-12/h3-6,9-10,18-19,21H,7-8,11H2,1-2H3/p+1/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.388 g/mol  logS: -2.98665  SlogP: 1.46037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107765  Sterimol/B1: 2.3996  Sterimol/B2: 2.48914  Sterimol/B3: 4.90914
  Sterimol/B4: 9.88112  Sterimol/L: 14.7841 
 
 Surface and Volume Properties
  Accessible surface: 563.785  Positive charged surface: 433.078  Negative charged surface: 130.707  Volume: 320
  Hydrophobic surface: 439.484  Hydrophilic surface: 124.301
 
 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:


MMs03320083
PUBCHEM-ZINC05599938