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NCID-ZINC01606634

 MMsINC code: MMs02258571
Type: Ionized
Formula: C6H9ClNO4-
SMILES:   ClCC(=O)NC(C(=O)[O-])COC
InChI:   InChI=1/C6H10ClNO4/c1-12-3-4(6(10)11)8-5(9)2-7/h4H,2-3H2,1H3,(H,8,9)(H,10,11)/p-1/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=34.9482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.594 g/mol  logS: -0.92732  SlogP: -1.8937  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.163776  Sterimol/B1: 2.23766  Sterimol/B2: 2.8687  Sterimol/B3: 3.85866
  Sterimol/B4: 6.22399  Sterimol/L: 11.5937 
 
 Surface and Volume Properties
  Accessible surface: 380.167  Positive charged surface: 211.349  Negative charged surface: 168.818  Volume: 160.625
  Hydrophobic surface: 180.26  Hydrophilic surface: 199.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02258570
NCID-ZINC01606634