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CHEMBLOCK-ZINC00052549

 MMsINC code: MMs00489815
Type: Neutral
Formula: C14H15ClN2O6
SMILES:   Clc1cc(NC(=O)CCC(O)=O)ccc1NC(=O)CCC(O)=O
InChI:   InChI=1/C14H15ClN2O6/c15-9-7-8(16-11(18)3-5-13(20)21)1-2-10(9)17-12(19)4-6-14(22)23/h1-2,7H,3-6H2,(H,16,18)(H,17,19)(H,20,21)(H,22,23)

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Potential Energy
Epot(MMFF94)=41.8647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.735 g/mol  logS: -2.04271  SlogP: 1.9466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104912  Sterimol/B1: 2.52253  Sterimol/B2: 2.59766  Sterimol/B3: 2.8347
  Sterimol/B4: 6.37579  Sterimol/L: 21.3535 
 
 Surface and Volume Properties
  Accessible surface: 586.601  Positive charged surface: 336.861  Negative charged surface: 249.74  Volume: 285.75
  Hydrophobic surface: 308.641  Hydrophilic surface: 277.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00489816
CHEMBLOCK-ZINC00052549