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CHEMBRIDGE-ZINC01144574

 MMsINC code: MMs00670997
Type: Ionized
Formula: C23H19N2O5-
SMILES:   O(CC(=O)Nc1ccccc1C(=O)Nc1cccc(C(=O)[O-])c1C)c1ccccc1
InChI:   InChI=1/C23H20N2O5/c1-15-17(23(28)29)11-7-13-19(15)25-22(27)18-10-5-6-12-20(18)24-21(26)14-30-16-8-3-2-4-9-16/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)=97.9402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.414 g/mol  logS: -5.792  SlogP: 2.62832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354588  Sterimol/B1: 2.29671  Sterimol/B2: 4.70268  Sterimol/B3: 5.72625
  Sterimol/B4: 7.73914  Sterimol/L: 19.2072 
 
 Surface and Volume Properties
  Accessible surface: 693.07  Positive charged surface: 359.057  Negative charged surface: 334.013  Volume: 378.5
  Hydrophobic surface: 549.426  Hydrophilic surface: 143.644
 
 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:


MMs00670996
CHEMBRIDGE-ZINC01144574