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ASINEX-ZINC00226748

 MMsINC code: MMs00094445
Type: Neutral
Formula: C7H5ClN2O4
SMILES:   ClC=1C=C(C(=O)N)C(=O)NC=1C(O)=O
InChI:   InChI=1/C7H5ClN2O4/c8-3-1-2(5(9)11)6(12)10-4(3)7(13)14/h1H,(H2,9,11)(H,10,12)(H,13,14)

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Potential Energy
Epot(MMFF94)=27.4668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.58 g/mol  logS: -2.10396  SlogP: -0.8282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000396264  Sterimol/B1: 2.10738  Sterimol/B2: 2.11933  Sterimol/B3: 3.02233
  Sterimol/B4: 5.09635  Sterimol/L: 11.8839 
 
 Surface and Volume Properties
  Accessible surface: 354.55  Positive charged surface: 178.788  Negative charged surface: 175.762  Volume: 158.25
  Hydrophobic surface: 105.521  Hydrophilic surface: 249.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00094446
ASINEX-ZINC00226748