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CHEMBRIDGE-ZINC01140190

 MMsINC code: MMs00669534
Type: Neutral
Formula: C26H23N3O6
SMILES:   O(C)c1ccccc1C(=O)N\C(=C/c1ccccc1)\C(=O)Nc1ccc(cc1)C(=O)NCC(O
)=O
InChI:   InChI=1/C26H23N3O6/c1-35-22-10-6-5-9-20(22)25(33)29-21(15-17-7-3-2-4-8-17)26(34)28-19-13-11-18(12-14-19)24(32)27-16-23(30)31/h2-15H,16H2,1H3,(H,27,32)(H,28,34)(H,29,33)(H,30,31)/b21-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.485 g/mol  logS: -6.05906  SlogP: 2.9192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497966  Sterimol/B1: 2.01014  Sterimol/B2: 3.27466  Sterimol/B3: 4.0563
  Sterimol/B4: 13.4306  Sterimol/L: 18.8915 
 
 Surface and Volume Properties
  Accessible surface: 770.819  Positive charged surface: 475.024  Negative charged surface: 295.795  Volume: 436
  Hydrophobic surface: 568.821  Hydrophilic surface: 201.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules


MMs00669535
CHEMBRIDGE-ZINC01140190