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ENAMINE-ZINC03228483

 MMsINC code: MMs01317679
Type: Neutral
Formula: C23H25FN2O5
SMILES:   Fc1ccc(cc1)C(=O)NC(C(C)C)C(OC(C(=O)Nc1cc(ccc1)C(=O)C)C)=O
InChI:   InChI=1/C23H25FN2O5/c1-13(2)20(26-22(29)16-8-10-18(24)11-9-16)23(30)31-15(4)21(28)25-19-7-5-6-17(12-19)14(3)27/h5-13,15,20H,1-4H3,(H,25,28)(H,26,29)/t15-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.46 g/mol  logS: -5.60082  SlogP: 3.3531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443322  Sterimol/B1: 2.27235  Sterimol/B2: 3.6892  Sterimol/B3: 4.59476
  Sterimol/B4: 7.23132  Sterimol/L: 21.4554 
 
 Surface and Volume Properties
  Accessible surface: 728.195  Positive charged surface: 397.047  Negative charged surface: 331.148  Volume: 400.125
  Hydrophobic surface: 549.381  Hydrophilic surface: 178.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.