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BACHEM-ZINC04763513

 MMsINC code: MMs00484831
Type: Neutral
Formula: C14H16N2O3
SMILES:   OC(=O)C(NC(=O)C)Cc1c2cc(ccc2[nH]c1)C
InChI:   InChI=1/C14H16N2O3/c1-8-3-4-12-11(5-8)10(7-15-12)6-13(14(18)19)16-9(2)17/h3-5,7,13,15H,6H2,1-2H3,(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)=41.0481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.293 g/mol  logS: -2.3595  SlogP: 1.60809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167184  Sterimol/B1: 3.04991  Sterimol/B2: 3.93344  Sterimol/B3: 4.79077
  Sterimol/B4: 6.2608  Sterimol/L: 13.1763 
 
 Surface and Volume Properties
  Accessible surface: 497.368  Positive charged surface: 296.372  Negative charged surface: 197.058  Volume: 249.375
  Hydrophobic surface: 327.046  Hydrophilic surface: 170.322
 
 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


MMs00484832
BACHEM-ZINC04763513