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ASINEX-ZINC04562652

 MMsINC code: MMs00352570
Type: Neutral
Formula: C18H13NO2
SMILES:   OC(=O)c1cc(nc2c1cccc2)\C=C/c1ccccc1
InChI:   InChI=1/C18H13NO2/c20-18(21)16-12-14(11-10-13-6-2-1-3-7-13)19-17-9-5-4-8-15(16)17/h1-12H,(H,20,21)/b11-10-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.307 g/mol  logS: -4.34302  SlogP: 4.1034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17215  Sterimol/B1: 2.50465  Sterimol/B2: 4.27897  Sterimol/B3: 4.9352
  Sterimol/B4: 6.0298  Sterimol/L: 12.5071 
 
 Surface and Volume Properties
  Accessible surface: 484.406  Positive charged surface: 273.052  Negative charged surface: 208.483  Volume: 267.75
  Hydrophobic surface: 382.377  Hydrophilic surface: 102.029
 
 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


MMs00352571
ASINEX-ZINC04562652