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PUBCHEM-ZINC05828385

 MMsINC code: MMs03403882
Type: Ionized
Formula: C7H11Cl3NO3-
SMILES:   ClC(Cl)(Cl)C(OCCCC(=O)[O-])CN
InChI:   InChI=1/C7H12Cl3NO3/c8-7(9,10)5(4-11)14-3-1-2-6(12)13/h5H,1-4,11H2,(H,12,13)/p-1/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=30.5869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.528 g/mol  logS: -2.17228  SlogP: 0.6505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0982252  Sterimol/B1: 3.30624  Sterimol/B2: 3.48149  Sterimol/B3: 4.45079
  Sterimol/B4: 4.99357  Sterimol/L: 13.4173 
 
 Surface and Volume Properties
  Accessible surface: 436.783  Positive charged surface: 185.326  Negative charged surface: 251.458  Volume: 207.75
  Hydrophobic surface: 125.372  Hydrophilic surface: 311.411
 
 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:


MMs03403881
PUBCHEM-ZINC05828385