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CHEMSTAR-ZINC04526082

 MMsINC code: MMs01115455
Type: Neutral
Formula: C24H21NO5
SMILES:   O(Cc1ccccc1)c1ccc(cc1OC)\C=C(\NC(=O)c1ccccc1)/C(O)=O
InChI:   InChI=1/C24H21NO5/c1-29-22-15-18(12-13-21(22)30-16-17-8-4-2-5-9-17)14-20(24(27)28)25-23(26)19-10-6-3-7-11-19/h2-15H,16H2,1H3,(H,25,26)(H,27,28)/b20-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.434 g/mol  logS: -5.73478  SlogP: 4.3961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029762  Sterimol/B1: 2.21456  Sterimol/B2: 2.65559  Sterimol/B3: 4.66902
  Sterimol/B4: 8.07997  Sterimol/L: 22.6629 
 
 Surface and Volume Properties
  Accessible surface: 701.079  Positive charged surface: 420.246  Negative charged surface: 280.832  Volume: 382.625
  Hydrophobic surface: 582.752  Hydrophilic surface: 118.327
 
 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


MMs01115456
CHEMSTAR-ZINC04526082