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PUBCHEM-ZINC04661701

 MMsINC code: MMs03149109
Type: Neutral
Formula: C16H16N2O3
SMILES:   OC(=O)c1cc(N)ccc1C(=O)NCc1ccccc1C
InChI:   InChI=1/C16H16N2O3/c1-10-4-2-3-5-11(10)9-18-15(19)13-7-6-12(17)8-14(13)16(20)21/h2-8H,9,17H2,1H3,(H,18,19)(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.315 g/mol  logS: -3.46311  SlogP: 2.47182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100481  Sterimol/B1: 2.59625  Sterimol/B2: 3.49585  Sterimol/B3: 5.13105
  Sterimol/B4: 6.34794  Sterimol/L: 14.8916 
 
 Surface and Volume Properties
  Accessible surface: 519.662  Positive charged surface: 319.105  Negative charged surface: 200.558  Volume: 270.375
  Hydrophobic surface: 342.294  Hydrophilic surface: 177.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03149110
PUBCHEM-ZINC04661701