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PUBCHEM-ZINC06185729

 MMsINC code: MMs03586825
Type: Ionized
Formula: C7H5BrCl3N2O4-
SMILES:   BrC1=NOC(C1)C(NC(=O)C(Cl)(Cl)Cl)C(=O)[O-]
InChI:   InChI=1/C7H6BrCl3N2O4/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)=57.8063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.39 g/mol  logS: -4.16631  SlogP: 0.5085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207756  Sterimol/B1: 2.83436  Sterimol/B2: 4.17604  Sterimol/B3: 4.32809
  Sterimol/B4: 6.03465  Sterimol/L: 11.8579 
 
 Surface and Volume Properties
  Accessible surface: 455.244  Positive charged surface: 75.0002  Negative charged surface: 380.243  Volume: 232.25
  Hydrophobic surface: 146.097  Hydrophilic surface: 309.147
 
 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:


MMs03586824
PUBCHEM-ZINC06185729