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CHEMBLOCK-ZINC00082328

 MMsINC code: MMs00494890
Type: Tautomer
Formula: C14H16N2O4
SMILES:   OC1=C(C(=O)C)C(N(CC(O)C)C1=O)c1cccnc1
InChI:   InChI=1/C14H16N2O4/c1-8(17)7-16-12(10-4-3-5-15-6-10)11(9(2)18)13(19)14(16)20/h3-6,8,12,17,19H,7H2,1-2H3/t8-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.1265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.292 g/mol  logS: -0.96859  SlogP: 0.8423  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.259956  Sterimol/B1: 3.45098  Sterimol/B2: 4.20595  Sterimol/B3: 4.44745
  Sterimol/B4: 6.55009  Sterimol/L: 11.6399 
 
 Surface and Volume Properties
  Accessible surface: 476.315  Positive charged surface: 316.528  Negative charged surface: 159.786  Volume: 255.5
  Hydrophobic surface: 284.812  Hydrophilic surface: 191.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00494889
CHEMBLOCK-ZINC00082328