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CHEMBRIDGE-ZINC04103744

 MMsINC code: MMs00761634
Type: Neutral
Formula: C19H15NO2
SMILES:   OC(=O)c1cc(nc2c1cccc2)/C(=C/c1ccccc1)/C
InChI:   InChI=1/C19H15NO2/c1-13(11-14-7-3-2-4-8-14)18-12-16(19(21)22)15-9-5-6-10-17(15)20-18/h2-12H,1H3,(H,21,22)/b13-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.334 g/mol  logS: -4.35997  SlogP: 4.4935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242571  Sterimol/B1: 2.05862  Sterimol/B2: 2.57114  Sterimol/B3: 5.21119
  Sterimol/B4: 8.4902  Sterimol/L: 11.9532 
 
 Surface and Volume Properties
  Accessible surface: 511.884  Positive charged surface: 294.424  Negative charged surface: 214.833  Volume: 284.5
  Hydrophobic surface: 410.424  Hydrophilic surface: 101.46
 
 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


MMs00761635
CHEMBRIDGE-ZINC04103744