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CHEMBLOCK-ZINC00404078

 MMsINC code: MMs00504483
Type: Neutral
Formula: C18H13NO2
SMILES:   OC(=O)c1cc(nc(c1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C18H13NO2/c20-18(21)15-11-16(13-7-3-1-4-8-13)19-17(12-15)14-9-5-2-6-10-14/h1-12H,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.307 g/mol  logS: -4.8865  SlogP: 4.1138  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.92235e-07  Sterimol/B1: 2.09829  Sterimol/B2: 2.10283  Sterimol/B3: 3.53595
  Sterimol/B4: 8.52527  Sterimol/L: 14.5393 
 
 Surface and Volume Properties
  Accessible surface: 511.185  Positive charged surface: 244.334  Negative charged surface: 255.78  Volume: 270.375
  Hydrophobic surface: 397.31  Hydrophilic surface: 113.875
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00504484
CHEMBLOCK-ZINC00404078