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ASINEX-ZINC00044904

 MMsINC code: MMs00063780
Type: Neutral
Formula: C20H13NO2
SMILES:   OC(=O)c1cc(nc2c1cccc2)-c1cc2c(cc1)cccc2
InChI:   InChI=1/C20H13NO2/c22-20(23)17-12-19(21-18-8-4-3-7-16(17)18)15-10-9-13-5-1-2-6-14(13)11-15/h1-12H,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.329 g/mol  logS: -6.21588  SlogP: 4.7532  Reactive groups: 0
 
 Topological Properties
  Globularity: 6.13917e-05  Sterimol/B1: 2.10422  Sterimol/B2: 2.10863  Sterimol/B3: 4.91641
  Sterimol/B4: 5.99304  Sterimol/L: 16.1162 
 
 Surface and Volume Properties
  Accessible surface: 534.749  Positive charged surface: 263.426  Negative charged surface: 249.181  Volume: 289
  Hydrophobic surface: 425.645  Hydrophilic surface: 109.104
 
 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


MMs00063781
ASINEX-ZINC00044904