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APOLLO-ZINC04293665

 MMsINC code: MMs00058784
Type: Neutral
Formula: C14H16N2O3
SMILES:   OC(=O)C(NC(=O)C)CCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C14H16N2O3/c1-9(17)16-13(14(18)19)7-6-10-8-15-12-5-3-2-4-11(10)12/h2-5,8,13,15H,6-7H2,1H3,(H,16,17)(H,18,19)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.1297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.293 g/mol  logS: -2.08735  SlogP: 1.68977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0789046  Sterimol/B1: 2.48031  Sterimol/B2: 2.81257  Sterimol/B3: 4.08163
  Sterimol/B4: 6.51697  Sterimol/L: 14.9336 
 
 Surface and Volume Properties
  Accessible surface: 504.087  Positive charged surface: 295.337  Negative charged surface: 203.716  Volume: 251.25
  Hydrophobic surface: 324.735  Hydrophilic surface: 179.352
 
 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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Ions/Tautomers related molecules


MMs00058785
APOLLO-ZINC04293665