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CHEMBRIDGE-ZINC01150742

 MMsINC code: MMs00672422
Type: Ionized
Formula: C23H19N2O5-
SMILES:   O(C)c1ccccc1CC(=O)Nc1cc(ccc1)C(=O)Nc1ccccc1C(=O)[O-]
InChI:   InChI=1/C23H20N2O5/c1-30-20-12-5-2-7-15(20)14-21(26)24-17-9-6-8-16(13-17)22(27)25-19-11-4-3-10-18(19)23(28)29/h2-13H,14H2,1H3,(H,24,26)(H,25,27)(H,28,29)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.414 g/mol  logS: -5.66656  SlogP: 2.49217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603665  Sterimol/B1: 2.9858  Sterimol/B2: 3.06053  Sterimol/B3: 5.15121
  Sterimol/B4: 7.07328  Sterimol/L: 18.7656 
 
 Surface and Volume Properties
  Accessible surface: 668.492  Positive charged surface: 374.187  Negative charged surface: 294.305  Volume: 379.25
  Hydrophobic surface: 527.218  Hydrophilic surface: 141.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs00672421
CHEMBRIDGE-ZINC01150742