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NCID-ZINC05461418

 MMsINC code: MMs02463941
Type: Ionized
Formula: C7H5Cl4N2O4-
SMILES:   ClC1=NOC(C1)C(NC(=O)C(Cl)(Cl)Cl)C(=O)[O-]
InChI:   InChI=1/C7H6Cl4N2O4/c8-3-1-2(17-13-3)4(5(14)15)12-6(16)7(9,10)11/h2,4H,1H2,(H,12,16)(H,14,15)/p-1/t2-,4-/m0/s1

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Potential Energy
Epot(MMFF94)=58.4672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.939 g/mol  logS: -3.83806  SlogP: 0.3524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133643  Sterimol/B1: 2.44671  Sterimol/B2: 3.74891  Sterimol/B3: 4.56742
  Sterimol/B4: 4.95068  Sterimol/L: 13.2981 
 
 Surface and Volume Properties
  Accessible surface: 455.02  Positive charged surface: 81.8166  Negative charged surface: 373.203  Volume: 218
  Hydrophobic surface: 57.4477  Hydrophilic surface: 397.5723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  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:


MMs02463940
NCID-ZINC05461418