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PUBCHEM-ZINC06494931

 MMsINC code: MMs03767566
Type: Neutral
Formula: C9H11ClN2O6
SMILES:   ClC1=NN(C2OC(CO)C(O)C2O)C(O)=CC1=O
InChI:   InChI=1/C9H11ClN2O6/c10-8-3(14)1-5(15)12(11-8)9-7(17)6(16)4(2-13)18-9/h1,4,6-7,9,13,15-17H,2H2/t4-,6+,7+,9-/m0/s1

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Potential Energy
Epot(MMFF94)=119.401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.648 g/mol  logS: -0.89141  SlogP: -1.7382  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.183962  Sterimol/B1: 3.35331  Sterimol/B2: 3.65124  Sterimol/B3: 4.13458
  Sterimol/B4: 5.67292  Sterimol/L: 12.3105 
 
 Surface and Volume Properties
  Accessible surface: 446.757  Positive charged surface: 267.98  Negative charged surface: 178.777  Volume: 214.125
  Hydrophobic surface: 151.72  Hydrophilic surface: 295.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.