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ENAMINE-ZINC03578248

 MMsINC code: MMs01516441
Type: Neutral
Formula: C17H16F2N2O2
SMILES:   Fc1cccc(F)c1\C=N\NC(=O)COc1cc(ccc1C)C
InChI:   InChI=1/C17H16F2N2O2/c1-11-6-7-12(2)16(8-11)23-10-17(22)21-20-9-13-14(18)4-3-5-15(13)19/h3-9H,10H2,1-2H3,(H,21,22)/b20-9+

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Potential Energy
Epot(MMFF94)=89.9137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.323 g/mol  logS: -4.83932  SlogP: 3.11074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0049624  Sterimol/B1: 2.0925  Sterimol/B2: 2.51231  Sterimol/B3: 2.51597
  Sterimol/B4: 7.62424  Sterimol/L: 18.7123 
 
 Surface and Volume Properties
  Accessible surface: 587.065  Positive charged surface: 344.789  Negative charged surface: 242.276  Volume: 294.875
  Hydrophobic surface: 502.293  Hydrophilic surface: 84.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.