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ENAMINE-ZINC05253928

 MMsINC code: MMs01601734
Type: Ionized
Formula: C19H24NO5+
SMILES:   O1c2c(ccc(OC)c2)C(=CC1=O)C[NH+]1CCC(CC1)C(OCC)=O
InChI:   InChI=1/C19H23NO5/c1-3-24-19(22)13-6-8-20(9-7-13)12-14-10-18(21)25-17-11-15(23-2)4-5-16(14)17/h4-5,10-11,13H,3,6-9,12H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.403 g/mol  logS: -3.74871  SlogP: 0.8556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100574  Sterimol/B1: 2.42689  Sterimol/B2: 4.0941  Sterimol/B3: 4.7854
  Sterimol/B4: 8.24671  Sterimol/L: 16.7044 
 
 Surface and Volume Properties
  Accessible surface: 618.718  Positive charged surface: 452.356  Negative charged surface: 166.362  Volume: 336.125
  Hydrophobic surface: 464.673  Hydrophilic surface: 154.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01601733
ENAMINE-ZINC05253928