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CHEMBRIDGE-ZINC01178009

 MMsINC code: MMs00681101
Type: Neutral
Formula: C23H20N2O5
SMILES:   O(CC(=O)Nc1ccc(cc1)C(=O)Nc1ccccc1C(O)=O)c1ccccc1C
InChI:   InChI=1/C23H20N2O5/c1-15-6-2-5-9-20(15)30-14-21(26)24-17-12-10-16(11-13-17)22(27)25-19-8-4-3-7-18(19)23(28)29/h2-13H,14H2,1H3,(H,24,26)(H,25,27)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.422 g/mol  logS: -5.53155  SlogP: 3.96302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225756  Sterimol/B1: 2.55056  Sterimol/B2: 2.68745  Sterimol/B3: 4.87392
  Sterimol/B4: 7.70662  Sterimol/L: 22.4343 
 
 Surface and Volume Properties
  Accessible surface: 684.658  Positive charged surface: 400.806  Negative charged surface: 283.852  Volume: 374.625
  Hydrophobic surface: 522.676  Hydrophilic surface: 161.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00681102
CHEMBRIDGE-ZINC01178009