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IBS-ZINC02248274

 MMsINC code: MMs01814726
Type: Neutral
Formula: C18H18N2O4
SMILES:   Oc1cc(O)ccc1\C=N\NC(=O)/C(=C/c1ccccc1)/CCO
InChI:   InChI=1/C18H18N2O4/c21-9-8-14(10-13-4-2-1-3-5-13)18(24)20-19-12-15-6-7-16(22)11-17(15)23/h1-7,10-12,21-23H,8-9H2,(H,20,24)/b14-10+,19-12+

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Potential Energy
Epot(MMFF94)=131.184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.352 g/mol  logS: -3.00904  SlogP: 2.0139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180758  Sterimol/B1: 2.37406  Sterimol/B2: 3.38388  Sterimol/B3: 4.0331
  Sterimol/B4: 5.69634  Sterimol/L: 19.3857 
 
 Surface and Volume Properties
  Accessible surface: 588.743  Positive charged surface: 360.963  Negative charged surface: 227.78  Volume: 311.5
  Hydrophobic surface: 388.99  Hydrophilic surface: 199.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Ions/Tautomers related molecules: no related molecules available.