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NCID-ZINC01579816

 MMsINC code: MMs02237539
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-/m0/s1

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Potential Energy
Epot(MMFF94)=69.5653 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: 0.234712  Sterimol/B1: 2.42645  Sterimol/B2: 3.22818  Sterimol/B3: 5.35354
  Sterimol/B4: 7.37273  Sterimol/L: 11.5634 
 
 Surface and Volume Properties
  Accessible surface: 466.918  Positive charged surface: 100.098  Negative charged surface: 366.82  Volume: 244.5
  Hydrophobic surface: 164.777  Hydrophilic surface: 302.141
 
 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


MMs02237540
NCID-ZINC01579816