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PHARMEK-ZINC01808979

 MMsINC code: MMs02622300
Type: Neutral
Formula: C13H14N2O3
SMILES:   Oc1ccc(cc1)CCN\C=C\1/CC(=O)NC/1=O
InChI:   InChI=1/C13H14N2O3/c16-11-3-1-9(2-4-11)5-6-14-8-10-7-12(17)15-13(10)18/h1-4,8,14,16H,5-7H2,(H,15,17,18)/b10-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.6771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.266 g/mol  logS: -1.6977  SlogP: 0.45467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055741  Sterimol/B1: 2.432  Sterimol/B2: 3.11738  Sterimol/B3: 4.52264
  Sterimol/B4: 4.81794  Sterimol/L: 16.5488 
 
 Surface and Volume Properties
  Accessible surface: 481.323  Positive charged surface: 293.212  Negative charged surface: 188.111  Volume: 232
  Hydrophobic surface: 281.415  Hydrophilic surface: 199.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02622301
PHARMEK-ZINC01808979