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CHEMBLOCK-ZINC04580785

 MMsINC code: MMs00559296
Type: Neutral
Formula: C13H16ClNO6
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)/t5-,9-,10-,11-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=98.7883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.725 g/mol  logS: -1.77683  SlogP: 0.2776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248249  Sterimol/B1: 2.14637  Sterimol/B2: 4.39255  Sterimol/B3: 6.43548
  Sterimol/B4: 6.72798  Sterimol/L: 12.4827 
 
 Surface and Volume Properties
  Accessible surface: 489.853  Positive charged surface: 285.526  Negative charged surface: 204.326  Volume: 264.25
  Hydrophobic surface: 283.14  Hydrophilic surface: 206.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00559297
CHEMBLOCK-ZINC04580785