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ASINEX-ZINC00122691

 MMsINC code: MMs00078584
Type: Tautomer
Formula: C14H15NO4
SMILES:   O(C)c1cc(ccc1OC)\C=C(/C#N)\C(OCC)=O
InChI:   InChI=1/C14H15NO4/c1-4-19-14(16)11(9-15)7-10-5-6-12(17-2)13(8-10)18-3/h5-8H,4H2,1-3H3/b11-7-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.277 g/mol  logS: -3.08736  SlogP: 2.17388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124757  Sterimol/B1: 2.5282  Sterimol/B2: 3.73961  Sterimol/B3: 5.10347
  Sterimol/B4: 6.74204  Sterimol/L: 14.1273 
 
 Surface and Volume Properties
  Accessible surface: 503.212  Positive charged surface: 359.21  Negative charged surface: 144.002  Volume: 252.375
  Hydrophobic surface: 366.637  Hydrophilic surface: 136.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00078583
ASINEX-ZINC00122691