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PUBCHEM-ZINC03581664

 MMsINC code: MMs03017068
Type: Neutral
Formula: C8H9ClN2O5
SMILES:   ClC1=CN(C2OC(OC2)CO)C(=O)NC1=O
InChI:   InChI=1/C8H9ClN2O5/c9-4-1-11(8(14)10-7(4)13)5-3-15-6(2-12)16-5/h1,5-6,12H,2-3H2,(H,10,13,14)/t5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=38.9108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.622 g/mol  logS: -1.13093  SlogP: -0.5814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0953002  Sterimol/B1: 2.55231  Sterimol/B2: 2.79882  Sterimol/B3: 3.96812
  Sterimol/B4: 4.83113  Sterimol/L: 12.7487 
 
 Surface and Volume Properties
  Accessible surface: 401.283  Positive charged surface: 241.992  Negative charged surface: 159.29  Volume: 191
  Hydrophobic surface: 235.415  Hydrophilic surface: 165.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.