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CHEMDIV-ZINC04017421

 MMsINC code: MMs00922872
Type: Neutral
Formula: C11H11Br2NO4
SMILES:   BrC1C2C3C(C(C2)C1Br)C(=O)N(CC(O)=O)C3=O
InChI:   InChI=1/C11H11Br2NO4/c12-8-3-1-4(9(8)13)7-6(3)10(17)14(11(7)18)2-5(15)16/h3-4,6-9H,1-2H2,(H,15,16)/t3-,4+,6-,7-,8+,9-/m1/s1

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Potential Energy
Epot(MMFF94)=161.473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.02 g/mol  logS: -2.54124  SlogP: 1.6887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195124  Sterimol/B1: 2.87462  Sterimol/B2: 3.93248  Sterimol/B3: 4.11416
  Sterimol/B4: 5.70732  Sterimol/L: 11.9984 
 
 Surface and Volume Properties
  Accessible surface: 426.943  Positive charged surface: 221.281  Negative charged surface: 205.662  Volume: 242.75
  Hydrophobic surface: 174.399  Hydrophilic surface: 252.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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


MMs00922873
CHEMDIV-ZINC04017421