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ASINEX-ZINC04385904

 MMsINC code: MMs00330564
Type: Tautomer
Formula: C16H17FN2O4
SMILES:   Fc1cc(ccc1)C1C2C(=NNC2=O)CC(O)(C)C1C(OC)=O
InChI:   InChI=1/C16H17FN2O4/c1-16(22)7-10-12(14(20)19-18-10)11(13(16)15(21)23-2)8-4-3-5-9(17)6-8/h3-6,11-13,22H,7H2,1-2H3,(H,19,20)/t11-,12-,13-,16+/m1/s1

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Potential Energy
Epot(MMFF94)=158.789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.32 g/mol  logS: -2.52546  SlogP: 0.9552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.341451  Sterimol/B1: 2.282  Sterimol/B2: 4.51293  Sterimol/B3: 4.5611
  Sterimol/B4: 7.96785  Sterimol/L: 13.0306 
 
 Surface and Volume Properties
  Accessible surface: 486.612  Positive charged surface: 307.776  Negative charged surface: 178.836  Volume: 275.625
  Hydrophobic surface: 333.715  Hydrophilic surface: 152.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs00330563
ASINEX-ZINC04385904