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ENAMINE-ZINC05937690

 MMsINC code: MMs01646693
Type: Neutral
Formula: C19H15NO2
SMILES:   OC(=O)c1cc(nc2c1cccc2)\C=C\c1cc(ccc1)C
InChI:   InChI=1/C19H15NO2/c1-13-5-4-6-14(11-13)9-10-15-12-17(19(21)22)16-7-2-3-8-18(16)20-15/h2-12H,1H3,(H,21,22)/b10-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.334 g/mol  logS: -4.81694  SlogP: 4.41182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00243699  Sterimol/B1: 2.11723  Sterimol/B2: 2.51431  Sterimol/B3: 3.85359
  Sterimol/B4: 7.11076  Sterimol/L: 16.3277 
 
 Surface and Volume Properties
  Accessible surface: 544.348  Positive charged surface: 291.238  Negative charged surface: 247.799  Volume: 286.875
  Hydrophobic surface: 435.688  Hydrophilic surface: 108.66
 
 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


MMs01646694
ENAMINE-ZINC05937690