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IBS-ZINC04692944

 MMsINC code: MMs01888913
Type: Neutral
Formula: C14H13NO2
SMILES:   OC(=O)\C=C(/C=C/c1c2c([nH]c1)cccc2)\C
InChI:   InChI=1/C14H13NO2/c1-10(8-14(16)17)6-7-11-9-15-13-5-3-2-4-12(11)13/h2-9,15H,1H3,(H,16,17)/b7-6+,10-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.6422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.263 g/mol  logS: -3.29967  SlogP: 3.212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00434596  Sterimol/B1: 2.10527  Sterimol/B2: 2.50253  Sterimol/B3: 2.72502
  Sterimol/B4: 5.82142  Sterimol/L: 15.9055 
 
 Surface and Volume Properties
  Accessible surface: 451.303  Positive charged surface: 234.309  Negative charged surface: 211.564  Volume: 225.25
  Hydrophobic surface: 314.894  Hydrophilic surface: 136.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs01888914
IBS-ZINC04692944