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PUBCHEM-ZINC02951709

 MMsINC code: MMs02965601
Type: Neutral
Formula: C24H18N2O5
SMILES:   O\1c2cc(OC)ccc2C=C(C(=O)Nc2ccccc2)/C/1=N\c1ccc(cc1)C(O)=O
InChI:   InChI=1/C24H18N2O5/c1-30-19-12-9-16-13-20(22(27)25-17-5-3-2-4-6-17)23(31-21(16)14-19)26-18-10-7-15(8-11-18)24(28)29/h2-14H,1H3,(H,25,27)(H,28,29)/b26-23-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.417 g/mol  logS: -6.71543  SlogP: 4.5381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446339  Sterimol/B1: 3.15911  Sterimol/B2: 3.32241  Sterimol/B3: 3.75334
  Sterimol/B4: 11.2093  Sterimol/L: 18.6449 
 
 Surface and Volume Properties
  Accessible surface: 696.29  Positive charged surface: 414.912  Negative charged surface: 281.378  Volume: 379.375
  Hydrophobic surface: 548.253  Hydrophilic surface: 148.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02965602
PUBCHEM-ZINC02951709