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CHEMBRIDGE-ZINC04593103

 MMsINC code: MMs00772392
Type: Ionized
Formula: C23H19N2O4-
SMILES:   O=C(Nc1ccc(cc1)C(=O)Nc1cc(cc(c1)C)C)c1ccccc1C(=O)[O-]
InChI:   InChI=1/C23H20N2O4/c1-14-11-15(2)13-18(12-14)25-21(26)16-7-9-17(10-8-16)24-22(27)19-5-3-4-6-20(19)23(28)29/h3-13H,1-2H3,(H,24,27)(H,25,26)(H,28,29)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.415 g/mol  logS: -6.50255  SlogP: 3.17154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232636  Sterimol/B1: 2.17018  Sterimol/B2: 2.25613  Sterimol/B3: 5.34906
  Sterimol/B4: 6.96951  Sterimol/L: 20.9973 
 
 Surface and Volume Properties
  Accessible surface: 668.691  Positive charged surface: 351.973  Negative charged surface: 316.718  Volume: 367.25
  Hydrophobic surface: 531.993  Hydrophilic surface: 136.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  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:


MMs00772391
CHEMBRIDGE-ZINC04593103