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NCID-ZINC01560906

 MMsINC code: MMs02223167
Type: Ionized
Formula: C7H11ClNO5-
SMILES:   ClCC(=O)NC(C(O)COC)C(=O)[O-]
InChI:   InChI=1/C7H12ClNO5/c1-14-3-4(10)6(7(12)13)9-5(11)2-8/h4,6,10H,2-3H2,1H3,(H,9,11)(H,12,13)/p-1/t4-,6+/m0/s1

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Potential Energy
Epot(MMFF94)=43.3818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.62 g/mol  logS: -0.72478  SlogP: -2.5328  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.133162  Sterimol/B1: 3.02268  Sterimol/B2: 3.29202  Sterimol/B3: 3.43775
  Sterimol/B4: 6.41865  Sterimol/L: 12.3206 
 
 Surface and Volume Properties
  Accessible surface: 412.552  Positive charged surface: 231.802  Negative charged surface: 180.75  Volume: 186.875
  Hydrophobic surface: 181.92  Hydrophilic surface: 230.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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MMs02223166
NCID-ZINC01560906