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ENAMINE-ZINC04013238

 MMsINC code: MMs01530558
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.775 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: 0.206748  Sterimol/B1: 2.40982  Sterimol/B2: 4.95256  Sterimol/B3: 5.41437
  Sterimol/B4: 6.55474  Sterimol/L: 12.0393 
 
 Surface and Volume Properties
  Accessible surface: 519.664  Positive charged surface: 312.607  Negative charged surface: 204.78  Volume: 278.75
  Hydrophobic surface: 357.008  Hydrophilic surface: 162.656
 
 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:


MMs01530555
ENAMINE-ZINC04013238