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IFLAB-ZINC04497366

 MMsINC code: MMs02055227
Type: Neutral
Formula: C20H21FN2O3
SMILES:   Fc1cc(N2CC(NC(=O)CCc3ccc(OC)cc3)CC2=O)ccc1
InChI:   InChI=1/C20H21FN2O3/c1-26-18-8-5-14(6-9-18)7-10-19(24)22-16-12-20(25)23(13-16)17-4-2-3-15(21)11-17/h2-6,8-9,11,16H,7,10,12-13H2,1H3,(H,22,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.397 g/mol  logS: -3.74096  SlogP: 2.68857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222478  Sterimol/B1: 2.75801  Sterimol/B2: 3.23151  Sterimol/B3: 4.00652
  Sterimol/B4: 5.7257  Sterimol/L: 21.6032 
 
 Surface and Volume Properties
  Accessible surface: 637.802  Positive charged surface: 404.661  Negative charged surface: 233.141  Volume: 337.625
  Hydrophobic surface: 549.362  Hydrophilic surface: 88.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.