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ASINEX-ZINC05000204

 MMsINC code: MMs00429208
Type: Neutral
Formula: C12H13FN2O4
SMILES:   Fc1ccccc1NC(=O)N1CC(O)CC1C(O)=O
InChI:   InChI=1/C12H13FN2O4/c13-8-3-1-2-4-9(8)14-12(19)15-6-7(16)5-10(15)11(17)18/h1-4,7,10,16H,5-6H2,(H,14,19)(H,17,18)/t7-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=52.4645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.244 g/mol  logS: -1.76109  SlogP: 0.8774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930189  Sterimol/B1: 2.40707  Sterimol/B2: 4.19474  Sterimol/B3: 4.43221
  Sterimol/B4: 4.8938  Sterimol/L: 13.4918 
 
 Surface and Volume Properties
  Accessible surface: 463.283  Positive charged surface: 278.581  Negative charged surface: 184.702  Volume: 229.625
  Hydrophobic surface: 304.09  Hydrophilic surface: 159.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00429209
ASINEX-ZINC05000204