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NIH-ZINC04040927

 MMsINC code: MMs02528755
Type: Ionized
Formula: C26H28FN2O5+
SMILES:   Fc1ccc(cc1)/C(/O)=C/1\C(N(CC[NH+]2CCOCC2)C(=O)C\1=O)c1cc(OCC
=C)ccc1
InChI:   InChI=1/C26H27FN2O5/c1-2-14-34-21-5-3-4-19(17-21)23-22(24(30)18-6-8-20(27)9-7-18)25(31)26(32)29(23)11-10-28-12-15-33-16-13-28/h2-9,17,23,30H,1,10-16H2/p+1/b24-22+/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.517 g/mol  logS: -4.86917  SlogP: 1.8228  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.119516  Sterimol/B1: 2.09979  Sterimol/B2: 2.71629  Sterimol/B3: 6.28974
  Sterimol/B4: 12.7233  Sterimol/L: 18.1639 
 
 Surface and Volume Properties
  Accessible surface: 780.971  Positive charged surface: 509.855  Negative charged surface: 271.116  Volume: 448.5
  Hydrophobic surface: 580.168  Hydrophilic surface: 200.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs02528749
NIH-ZINC04040927