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CHEMBRIDGE-ZINC02280572

 MMsINC code: MMs00706013
Type: Ionized
Formula: C23H25N2O5-
SMILES:   O(C)c1ccccc1C(=O)N\C(=C\c1ccccc1)\C(=O)NC(CC(C)C)C(=O)[O-]
InChI:   InChI=1/C23H26N2O5/c1-15(2)13-19(23(28)29)25-22(27)18(14-16-9-5-4-6-10-16)24-21(26)17-11-7-8-12-20(17)30-3/h4-12,14-15,19H,13H2,1-3H3,(H,24,26)(H,25,27)(H,28,29)/p-1/b18-14-/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.462 g/mol  logS: -5.90894  SlogP: 1.7469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.078572  Sterimol/B1: 2.2851  Sterimol/B2: 5.50853  Sterimol/B3: 6.38241
  Sterimol/B4: 6.77829  Sterimol/L: 15.5755 
 
 Surface and Volume Properties
  Accessible surface: 682.111  Positive charged surface: 417.17  Negative charged surface: 264.94  Volume: 401.875
  Hydrophobic surface: 516.181  Hydrophilic surface: 165.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  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:


MMs00706012
CHEMBRIDGE-ZINC02280572