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IBS-ZINC05053486

 MMsINC code: MMs01919291
Type: Tautomer
Formula: C22H22N2O4
SMILES:   Oc1c\2c(ccc1)C(=O)/C(=N/CCCC)/C/C/2=N/c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C22H22N2O4/c1-3-4-12-23-18-13-17(20-16(21(18)26)6-5-7-19(20)25)24-15-10-8-14(9-11-15)22(27)28-2/h5-11,25H,3-4,12-13H2,1-2H3/b23-18+,24-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.428 g/mol  logS: -5.43419  SlogP: 4.1271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119863  Sterimol/B1: 2.30675  Sterimol/B2: 2.48567  Sterimol/B3: 5.44637
  Sterimol/B4: 7.85299  Sterimol/L: 17.0592 
 
 Surface and Volume Properties
  Accessible surface: 624.082  Positive charged surface: 417.99  Negative charged surface: 206.092  Volume: 363.375
  Hydrophobic surface: 469.699  Hydrophilic surface: 154.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:


MMs01919290
IBS-ZINC05053486