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NCID-ZINC01606635

 MMsINC code: MMs02258572
Type: Neutral
Formula: C6H9Cl2NO4
SMILES:   ClC(Cl)C(=O)NC(C(O)=O)COC
InChI:   InChI=1/C6H9Cl2NO4/c1-13-2-3(6(11)12)9-5(10)4(7)8/h3-4H,2H2,1H3,(H,9,10)(H,11,12)/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=44.7645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.047 g/mol  logS: -1.31288  SlogP: 0.4258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119475  Sterimol/B1: 2.75069  Sterimol/B2: 3.21538  Sterimol/B3: 3.42829
  Sterimol/B4: 6.07641  Sterimol/L: 12.3296 
 
 Surface and Volume Properties
  Accessible surface: 408.972  Positive charged surface: 213.175  Negative charged surface: 195.796  Volume: 178.75
  Hydrophobic surface: 157.472  Hydrophilic surface: 251.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02258573
NCID-ZINC01606635