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ASINEX-ZINC04385905

 MMsINC code: MMs00330566
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)=218.058 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: 0.317962  Sterimol/B1: 2.67892  Sterimol/B2: 3.43758  Sterimol/B3: 4.92355
  Sterimol/B4: 6.55688  Sterimol/L: 13.0393 
 
 Surface and Volume Properties
  Accessible surface: 473.51  Positive charged surface: 295.395  Negative charged surface: 178.115  Volume: 269.75
  Hydrophobic surface: 308.084  Hydrophilic surface: 165.426
 
 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:


MMs00330565
ASINEX-ZINC04385905