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IBS-ZINC00499295

 MMsINC code: MMs01740424
Type: Neutral
Formula: C17H17NO4
SMILES:   O(C)c1cc(OC)ccc1C(=O)\C=C\Nc1ccccc1O
InChI:   InChI=1/C17H17NO4/c1-21-12-7-8-13(17(11-12)22-2)15(19)9-10-18-14-5-3-4-6-16(14)20/h3-11,18,20H,1-2H3/b10-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.326 g/mol  logS: -3.29197  SlogP: 3.2179  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00486111  Sterimol/B1: 2.00957  Sterimol/B2: 2.38424  Sterimol/B3: 2.46314
  Sterimol/B4: 8.34036  Sterimol/L: 17.9688 
 
 Surface and Volume Properties
  Accessible surface: 570.476  Positive charged surface: 376.045  Negative charged surface: 194.431  Volume: 288.125
  Hydrophobic surface: 466.564  Hydrophilic surface: 103.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01740425
IBS-ZINC00499295