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ASINEX-ZINC00294721

 MMsINC code: MMs00111679
Type: Ionized
Formula: C8H8NO4-
SMILES:   o1cccc1C(=O)NC(C(=O)[O-])C
InChI:   InChI=1/C8H9NO4/c1-5(8(11)12)9-7(10)6-3-2-4-13-6/h2-5H,1H3,(H,9,10)(H,11,12)/p-1/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=22.503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.155 g/mol  logS: -1.86608  SlogP: -0.8522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581729  Sterimol/B1: 2.42489  Sterimol/B2: 2.90375  Sterimol/B3: 3.59172
  Sterimol/B4: 4.94853  Sterimol/L: 12.2993 
 
 Surface and Volume Properties
  Accessible surface: 366.916  Positive charged surface: 176.829  Negative charged surface: 190.087  Volume: 159.25
  Hydrophobic surface: 217.131  Hydrophilic surface: 149.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00111678
ASINEX-ZINC00294721