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PUBCHEM-ZINC06592811

 MMsINC code: MMs03811473
Type: Neutral
Formula: C8H13Cl2NO3
SMILES:   ClC(Cl)C(=O)NC(CCCC)C(O)=O
InChI:   InChI=1/C8H13Cl2NO3/c1-2-3-4-5(8(13)14)11-7(12)6(9)10/h5-6H,2-4H2,1H3,(H,11,12)(H,13,14)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=36.0501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.102 g/mol  logS: -2.72966  SlogP: 1.9696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943486  Sterimol/B1: 2.97316  Sterimol/B2: 3.0664  Sterimol/B3: 4.30587
  Sterimol/B4: 6.50531  Sterimol/L: 12.5424 
 
 Surface and Volume Properties
  Accessible surface: 440.676  Positive charged surface: 218.024  Negative charged surface: 222.652  Volume: 207.625
  Hydrophobic surface: 171.572  Hydrophilic surface: 269.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03811474
PUBCHEM-ZINC06592811