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CHEMBRIDGE-ZINC00304715

 MMsINC code: MMs00604745
Type: Tautomer
Formula: C18H17NO3
SMILES:   OC(=O)c1ccc(N\C(=C\C(=O)c2ccc(cc2)C)\C)cc1
InChI:   InChI=1/C18H17NO3/c1-12-3-5-14(6-4-12)17(20)11-13(2)19-16-9-7-15(8-10-16)18(21)22/h3-11,19H,1-2H3,(H,21,22)/b13-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.338 g/mol  logS: -4.30264  SlogP: 3.89182  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0817263  Sterimol/B1: 2.38245  Sterimol/B2: 3.77043  Sterimol/B3: 4.65902
  Sterimol/B4: 6.03221  Sterimol/L: 18.0419 
 
 Surface and Volume Properties
  Accessible surface: 553.189  Positive charged surface: 314.621  Negative charged surface: 238.568  Volume: 289.625
  Hydrophobic surface: 415.182  Hydrophilic surface: 138.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs00604744
CHEMBRIDGE-ZINC00304715