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PUBCHEM-ZINC05601159

 MMsINC code: MMs03320627
Type: Ionized
Formula: C6H5Cl3NO3-
SMILES:   ClC(Cl)(Cl)C(=O)NC(C=C)C(=O)[O-]
InChI:   InChI=1/C6H6Cl3NO3/c1-2-3(4(11)12)10-5(13)6(7,8)9/h2-3H,1H2,(H,10,13)(H,11,12)/p-1/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=56.7516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.469 g/mol  logS: -2.92339  SlogP: 0.1972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168927  Sterimol/B1: 2.13271  Sterimol/B2: 3.10781  Sterimol/B3: 3.75059
  Sterimol/B4: 6.13933  Sterimol/L: 10.3683 
 
 Surface and Volume Properties
  Accessible surface: 392.238  Positive charged surface: 91.4949  Negative charged surface: 300.743  Volume: 179.5
  Hydrophobic surface: 66.9742  Hydrophilic surface: 325.2638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03320626
PUBCHEM-ZINC05601159