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ASINEX-ZINC05000202

 MMsINC code: MMs00429205
Type: Ionized
Formula: C12H12FN2O4-
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)/p-1/t7-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=48.5359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.236 g/mol  logS: -2.02154  SlogP: -0.4573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445852  Sterimol/B1: 2.74008  Sterimol/B2: 3.80799  Sterimol/B3: 4.27616
  Sterimol/B4: 5.16063  Sterimol/L: 13.912 
 
 Surface and Volume Properties
  Accessible surface: 462.104  Positive charged surface: 251.73  Negative charged surface: 210.374  Volume: 228.125
  Hydrophobic surface: 302.39  Hydrophilic surface: 159.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00429204
ASINEX-ZINC05000202