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ENAMINE-ZINC03887941

 MMsINC code: MMs01529079
Type: Neutral
Formula: C18H16N2O3
SMILES:   O(C)c1ccc(OC)cc1-c1nn(cc1C=O)-c1ccccc1
InChI:   InChI=1/C18H16N2O3/c1-22-15-8-9-17(23-2)16(10-15)18-13(12-21)11-20(19-18)14-6-4-3-5-7-14/h3-12H,1-2H3

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Potential Energy
Epot(MMFF94)=95.1607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.337 g/mol  logS: -4.04084  SlogP: 3.369  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0597195  Sterimol/B1: 2.1522  Sterimol/B2: 4.62506  Sterimol/B3: 4.6412
  Sterimol/B4: 6.44392  Sterimol/L: 16.6851 
 
 Surface and Volume Properties
  Accessible surface: 567.918  Positive charged surface: 359.794  Negative charged surface: 208.124  Volume: 298.375
  Hydrophobic surface: 468.295  Hydrophilic surface: 99.623
 
 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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Ions/Tautomers related molecules: no related molecules available.