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CHEMBLOCK-ZINC04580783

 MMsINC code: MMs00559295
Type: Ionized
Formula: C13H15ClNO6-
SMILES:   Clc1cc(NC2OC(C)C(O)C(O)C2O)c(cc1)C(=O)[O-]
InChI:   InChI=1/C13H16ClNO6/c1-5-9(16)10(17)11(18)12(21-5)15-8-4-6(14)2-3-7(8)13(19)20/h2-5,9-12,15-18H,1H3,(H,19,20)/p-1/t5-,9+,10+,11+,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.717 g/mol  logS: -2.03728  SlogP: -1.0571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905111  Sterimol/B1: 2.51801  Sterimol/B2: 3.11042  Sterimol/B3: 4.33606
  Sterimol/B4: 7.22589  Sterimol/L: 12.6821 
 
 Surface and Volume Properties
  Accessible surface: 488.862  Positive charged surface: 252.431  Negative charged surface: 236.431  Volume: 262.75
  Hydrophobic surface: 301.319  Hydrophilic surface: 187.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 5
 
 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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Parent related molecule:


MMs00559294
CHEMBLOCK-ZINC04580783