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CHEMBLOCK-ZINC00068884

 MMsINC code: MMs00493544
Type: Neutral
Formula: C15H13NO2
SMILES:   OC(=O)\C(=C\c1ccc(N)cc1)\c1ccccc1
InChI:   InChI=1/C15H13NO2/c16-13-8-6-11(7-9-13)10-14(15(17)18)12-4-2-1-3-5-12/h1-10H,16H2,(H,17,18)/b14-10-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.274 g/mol  logS: -3.35847  SlogP: 2.894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922214  Sterimol/B1: 3.24913  Sterimol/B2: 3.51478  Sterimol/B3: 3.87517
  Sterimol/B4: 5.19136  Sterimol/L: 15.0511 
 
 Surface and Volume Properties
  Accessible surface: 469.169  Positive charged surface: 286.777  Negative charged surface: 182.392  Volume: 235.875
  Hydrophobic surface: 337.869  Hydrophilic surface: 131.3
 
 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


MMs00493545
CHEMBLOCK-ZINC00068884