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PUBCHEM-ZINC06091558

 MMsINC code: MMs03537586
Type: Neutral
Formula: C9H11ClN2O5
SMILES:   ClC1C(O)C(OC1N1C=CC(=O)NC1=O)CO
InChI:   InChI=1/C9H11ClN2O5/c10-6-7(15)4(3-13)17-8(6)12-2-1-5(14)11-9(12)16/h1-2,4,6-8,13,15H,3H2,(H,11,14,16)/t4-,6-,7-,8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.649 g/mol  logS: -0.83947  SlogP: -0.8427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125075  Sterimol/B1: 2.36434  Sterimol/B2: 3.82711  Sterimol/B3: 4.59047
  Sterimol/B4: 4.60917  Sterimol/L: 12.263 
 
 Surface and Volume Properties
  Accessible surface: 421.904  Positive charged surface: 239.249  Negative charged surface: 182.655  Volume: 206.25
  Hydrophobic surface: 159.198  Hydrophilic surface: 262.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.