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ASINEX-ZINC00122691

 MMsINC code: MMs00078583
Type: Neutral
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)=75.0349 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: 0.0248753  Sterimol/B1: 2.9013  Sterimol/B2: 3.15964  Sterimol/B3: 3.82903
  Sterimol/B4: 5.72179  Sterimol/L: 16.2802 
 
 Surface and Volume Properties
  Accessible surface: 520.784  Positive charged surface: 370.164  Negative charged surface: 150.619  Volume: 253
  Hydrophobic surface: 382.844  Hydrophilic surface: 137.94
 
 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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Ions/Tautomers related molecules


MMs00078584
ASINEX-ZINC00122691