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NCID-ZINC01579817

 MMsINC code: MMs02237541
Type: Neutral
Formula: C8H6BrCl3N2O4
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)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=81.6316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.409 g/mol  logS: -4.04408  SlogP: 2.33907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18999  Sterimol/B1: 2.85102  Sterimol/B2: 3.88557  Sterimol/B3: 4.7507
  Sterimol/B4: 6.59014  Sterimol/L: 11.2862 
 
 Surface and Volume Properties
  Accessible surface: 443.172  Positive charged surface: 108.141  Negative charged surface: 335.031  Volume: 242
  Hydrophobic surface: 158.452  Hydrophilic surface: 284.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02237542
NCID-ZINC01579817