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PUBCHEM-ZINC05411234

 MMsINC code: MMs03260403
Type: Neutral
Formula: C6H7Cl2NO5
SMILES:   ClC(Cl)C(=O)NC(CC(O)=O)C(O)=O
InChI:   InChI=1/C6H7Cl2NO5/c7-4(8)5(12)9-2(6(13)14)1-3(10)11/h2,4H,1H2,(H,9,12)(H,10,11)(H,13,14)/t2-/m0/s1

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Potential Energy
Epot(MMFF94)=30.2308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.03 g/mol  logS: -1.048  SlogP: 0.2541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138569  Sterimol/B1: 3.5389  Sterimol/B2: 3.54081  Sterimol/B3: 4.41558
  Sterimol/B4: 5.15336  Sterimol/L: 11.1889 
 
 Surface and Volume Properties
  Accessible surface: 394.669  Positive charged surface: 160.633  Negative charged surface: 234.037  Volume: 175.5
  Hydrophobic surface: 64.7716  Hydrophilic surface: 329.8974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03260404
PUBCHEM-ZINC05411234