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NCID-ZINC01727680

 MMsINC code: MMs02351202
Type: Ionized
Formula: C5H10Cl3NO
SMILES:   ClC(Cl)(Cl)C([O-])C([NH3+])CC
InChI:   InChI=1/C5H9Cl3NO/c1-2-3(9)4(10)5(6,7)8/h3-4H,2,9H2,1H3/q-1/p+1/t3-,4-/m1/s1

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Potential Energy
Epot(MMFF94)=27.5253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.5 g/mol  logS: -2.06323  SlogP: 1.5961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167884  Sterimol/B1: 3.2133  Sterimol/B2: 3.80125  Sterimol/B3: 3.82109
  Sterimol/B4: 4.04192  Sterimol/L: 11.1272 
 
 Surface and Volume Properties
  Accessible surface: 353.494  Positive charged surface: 142.013  Negative charged surface: 211.481  Volume: 163.75
  Hydrophobic surface: 108.937  Hydrophilic surface: 244.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 1  Basic groups: 1
  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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Parent related molecule:


MMs02351201
NCID-ZINC01727680