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IBS-ZINC01448117

 MMsINC code: MMs01768031
Type: Ionized
Formula: C23H26NO4+
SMILES:   O\1c2c(ccc(O)c2C[NH+]2CCC(CC2)C)C(=O)/C/1=C/c1ccc(OC)cc1
InChI:   InChI=1/C23H25NO4/c1-15-9-11-24(12-10-15)14-19-20(25)8-7-18-22(26)21(28-23(18)19)13-16-3-5-17(27-2)6-4-16/h3-8,13,15,25H,9-12,14H2,1-2H3/p+1/b21-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.464 g/mol  logS: -5.35335  SlogP: 3.0982  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0659266  Sterimol/B1: 2.16167  Sterimol/B2: 2.69591  Sterimol/B3: 4.92939
  Sterimol/B4: 9.86455  Sterimol/L: 18.3404 
 
 Surface and Volume Properties
  Accessible surface: 673.716  Positive charged surface: 497.121  Negative charged surface: 176.595  Volume: 380.375
  Hydrophobic surface: 561.299  Hydrophilic surface: 112.417
 
 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:


MMs01768030
IBS-ZINC01448117