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PUBCHEM-ZINC06119019

 MMsINC code: MMs03548002
Type: Neutral
Formula: C9H9ClN2O4
SMILES:   ClC1=CC(OC1N1C=CC(=O)NC1=O)CO
InChI:   InChI=1/C9H9ClN2O4/c10-6-3-5(4-13)16-8(6)12-2-1-7(14)11-9(12)15/h1-3,5,8,13H,4H2,(H,11,14,15)/t5-,8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.8586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.634 g/mol  logS: -1.61338  SlogP: 0.0007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906071  Sterimol/B1: 2.43669  Sterimol/B2: 2.92019  Sterimol/B3: 3.26186
  Sterimol/B4: 6.41886  Sterimol/L: 12.5681 
 
 Surface and Volume Properties
  Accessible surface: 400.053  Positive charged surface: 219.02  Negative charged surface: 181.034  Volume: 193.875
  Hydrophobic surface: 220.343  Hydrophilic surface: 179.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.