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IFLAB-ZINC04339599

 MMsINC code: MMs02043849
Type: Ionized
Formula: C23H24NO5+
SMILES:   O\1c2c(ccc(O)c2C[NH+]2CCCCC2)C(=O)/C/1=C/c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C23H23NO5/c1-28-23(27)16-7-5-15(6-8-16)13-20-21(26)17-9-10-19(25)18(22(17)29-20)14-24-11-3-2-4-12-24/h5-10,13,25H,2-4,11-12,14H2,1H3/p+1/b20-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.447 g/mol  logS: -5.16948  SlogP: 2.6302  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0741662  Sterimol/B1: 2.71231  Sterimol/B2: 3.72803  Sterimol/B3: 4.24111
  Sterimol/B4: 9.90218  Sterimol/L: 16.2108 
 
 Surface and Volume Properties
  Accessible surface: 682.138  Positive charged surface: 490.412  Negative charged surface: 191.726  Volume: 378.625
  Hydrophobic surface: 551.714  Hydrophilic surface: 130.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02043848
IFLAB-ZINC04339599