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IBS-ZINC04812841

 MMsINC code: MMs01896355
Type: Tautomer
Formula: C15H15NO4
SMILES:   O1C(=O)/C(/N=C1C)=C/c1cc(OC)c(OCC=C)cc1
InChI:   InChI=1/C15H15NO4/c1-4-7-19-13-6-5-11(9-14(13)18-3)8-12-15(17)20-10(2)16-12/h4-6,8-9H,1,7H2,2-3H3/b12-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.2108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.288 g/mol  logS: -3.89346  SlogP: 2.5761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369428  Sterimol/B1: 2.60279  Sterimol/B2: 3.40552  Sterimol/B3: 4.15478
  Sterimol/B4: 5.86444  Sterimol/L: 17.4145 
 
 Surface and Volume Properties
  Accessible surface: 520.886  Positive charged surface: 335.793  Negative charged surface: 185.093  Volume: 260.625
  Hydrophobic surface: 374.911  Hydrophilic surface: 145.975
 
 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:


MMs01896354
IBS-ZINC04812841