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NCID-ZINC05537519

 MMsINC code: MMs02470776
Type: Neutral
Formula: C16H17FN2O5
SMILES:   FC1C(O)C(OC1N1C=CC(=O)N(Cc2ccccc2)C1=O)CO
InChI:   InChI=1/C16H17FN2O5/c17-13-14(22)11(9-20)24-15(13)18-7-6-12(21)19(16(18)23)8-10-4-2-1-3-5-10/h1-7,11,13-15,20,22H,8-9H2/t11-,13-,14+,15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.319 g/mol  logS: -2.05979  SlogP: 1.067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160282  Sterimol/B1: 2.78162  Sterimol/B2: 2.89996  Sterimol/B3: 5.159
  Sterimol/B4: 8.02214  Sterimol/L: 13.0825 
 
 Surface and Volume Properties
  Accessible surface: 539.41  Positive charged surface: 336.405  Negative charged surface: 203.005  Volume: 291
  Hydrophobic surface: 355.348  Hydrophilic surface: 184.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.