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ASINEX-ZINC04066472

 MMsINC code: MMs00301219
Type: Neutral
Formula: C17H16N2O3
SMILES:   Oc1cc(O)ccc1\C=N\NC(=O)C1CC1c1ccccc1
InChI:   InChI=1/C17H16N2O3/c20-13-7-6-12(16(21)8-13)10-18-19-17(22)15-9-14(15)11-4-2-1-3-5-11/h1-8,10,14-15,20-21H,9H2,(H,19,22)/b18-10+/t14-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=95.0803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.326 g/mol  logS: -2.85737  SlogP: 2.3516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341702  Sterimol/B1: 2.12276  Sterimol/B2: 3.69382  Sterimol/B3: 3.98471
  Sterimol/B4: 5.23662  Sterimol/L: 19.0879 
 
 Surface and Volume Properties
  Accessible surface: 566.754  Positive charged surface: 336.869  Negative charged surface: 229.885  Volume: 284.75
  Hydrophobic surface: 386.725  Hydrophilic surface: 180.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.