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ENAMINE-ZINC03065590

 MMsINC code: MMs01289394
Type: Tautomer
Formula: C16H18N2O3
SMILES:   OC(=O)C(N\C(=C\C(=O)C)\C)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C16H18N2O3/c1-10(7-11(2)19)18-15(16(20)21)8-12-9-17-14-6-4-3-5-13(12)14/h3-7,9,15,17-18H,8H2,1-2H3,(H,20,21)/b10-7-/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.6481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.331 g/mol  logS: -2.39003  SlogP: 2.24597  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.192098  Sterimol/B1: 2.37218  Sterimol/B2: 5.01817  Sterimol/B3: 5.8347
  Sterimol/B4: 6.07674  Sterimol/L: 13.84 
 
 Surface and Volume Properties
  Accessible surface: 523.155  Positive charged surface: 309.493  Negative charged surface: 210.266  Volume: 278.75
  Hydrophobic surface: 377.686  Hydrophilic surface: 145.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01289392
ENAMINE-ZINC03065590