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NCID-ZINC01579817

 MMsINC code: MMs02237542
Type: Ionized
Formula: C8H5BrCl3N2O4-
SMILES:   Brc1nocc1CC(NC(=O)C(Cl)(Cl)Cl)C(=O)[O-]
InChI:   InChI=1/C8H6BrCl3N2O4/c9-5-3(2-18-14-5)1-4(6(15)16)13-7(17)8(10,11)12/h2,4H,1H2,(H,13,17)(H,15,16)/p-1/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=48.086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.401 g/mol  logS: -4.30453  SlogP: 1.00437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251063  Sterimol/B1: 2.67402  Sterimol/B2: 3.92094  Sterimol/B3: 5.36785
  Sterimol/B4: 6.35236  Sterimol/L: 10.8431 
 
 Surface and Volume Properties
  Accessible surface: 450.722  Positive charged surface: 83.6213  Negative charged surface: 367.101  Volume: 244.875
  Hydrophobic surface: 162.956  Hydrophilic surface: 287.766
 
 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:


MMs02237541
NCID-ZINC01579817