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CHEMBRIDGE-ZINC01162803

 MMsINC code: MMs00676621
Type: Neutral
Formula: C23H20N2O5
SMILES:   O(CC(=O)Nc1cc(ccc1)C(=O)Nc1ccccc1C(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C23H20N2O5/c1-15-9-11-18(12-10-15)30-14-21(26)24-17-6-4-5-16(13-17)22(27)25-20-8-3-2-7-19(20)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)=125.332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.422 g/mol  logS: -5.845  SlogP: 3.96302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00939637  Sterimol/B1: 2.49224  Sterimol/B2: 3.06598  Sterimol/B3: 4.4185
  Sterimol/B4: 7.47555  Sterimol/L: 21.6387 
 
 Surface and Volume Properties
  Accessible surface: 700.935  Positive charged surface: 401.691  Negative charged surface: 299.245  Volume: 376.625
  Hydrophobic surface: 534.464  Hydrophilic surface: 166.471
 
 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


MMs00676622
CHEMBRIDGE-ZINC01162803