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CHEMBLOCK-ZINC03131124

 MMsINC code: MMs00536992
Type: Neutral
Formula: C18H17FN2O3
SMILES:   Fc1ccc(OCC(=O)N\N=C\c2ccccc2OCC=C)cc1
InChI:   InChI=1/C18H17FN2O3/c1-2-11-23-17-6-4-3-5-14(17)12-20-21-18(22)13-24-16-9-7-15(19)8-10-16/h2-10,12H,1,11,13H2,(H,21,22)/b20-12+

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Potential Energy
Epot(MMFF94)=111.642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.343 g/mol  logS: -4.45656  SlogP: 2.9196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00698463  Sterimol/B1: 2.13152  Sterimol/B2: 2.14494  Sterimol/B3: 3.06761
  Sterimol/B4: 9.18284  Sterimol/L: 19.0468 
 
 Surface and Volume Properties
  Accessible surface: 605.862  Positive charged surface: 360.179  Negative charged surface: 245.683  Volume: 313.625
  Hydrophobic surface: 473.865  Hydrophilic surface: 131.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.