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CHEMBLOCK-ZINC01796618

 MMsINC code: MMs00528788
Type: Neutral
Formula: C24H17NO2
SMILES:   OC(=O)c1cc(nc2c1cccc2)-c1ccc(cc1)\C=C\c1ccccc1
InChI:   InChI=1/C24H17NO2/c26-24(27)21-16-23(25-22-9-5-4-8-20(21)22)19-14-12-18(13-15-19)11-10-17-6-2-1-3-7-17/h1-16H,(H,26,27)/b11-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.405 g/mol  logS: -7.21218  SlogP: 5.7704  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.75813e-05  Sterimol/B1: 2.10365  Sterimol/B2: 2.10803  Sterimol/B3: 4.69596
  Sterimol/B4: 6.0054  Sterimol/L: 20.683 
 
 Surface and Volume Properties
  Accessible surface: 634.088  Positive charged surface: 312.16  Negative charged surface: 310.857  Volume: 348.5
  Hydrophobic surface: 526.985  Hydrophilic surface: 107.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00528789
CHEMBLOCK-ZINC01796618