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MAYBRIDGE-ZINC04394947

 MMsINC code: MMs02174906
Type: Neutral
Formula: C13H14N2O4
SMILES:   OC(=O)/C(/NC(=O)C)=C/c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C13H14N2O4/c1-8(16)14-11-5-3-10(4-6-11)7-12(13(18)19)15-9(2)17/h3-7H,1-2H3,(H,14,16)(H,15,17)(H,18,19)/b12-7-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.265 g/mol  logS: -2.31503  SlogP: 1.2066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238202  Sterimol/B1: 2.4758  Sterimol/B2: 3.03701  Sterimol/B3: 4.50534
  Sterimol/B4: 5.70354  Sterimol/L: 14.62 
 
 Surface and Volume Properties
  Accessible surface: 489.313  Positive charged surface: 276.952  Negative charged surface: 212.36  Volume: 241.375
  Hydrophobic surface: 304.709  Hydrophilic surface: 184.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02174907
MAYBRIDGE-ZINC04394947