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APOLLO-ZINC02556382

 MMsINC code: MMs00053400
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3827 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: 0.11392  Sterimol/B1: 2.25475  Sterimol/B2: 2.58022  Sterimol/B3: 4.54399
  Sterimol/B4: 6.88642  Sterimol/L: 13.8532 
 
 Surface and Volume Properties
  Accessible surface: 497.466  Positive charged surface: 292.107  Negative charged surface: 200.896  Volume: 251.625
  Hydrophobic surface: 321.686  Hydrophilic surface: 175.78
 
 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


MMs00053401
APOLLO-ZINC02556382