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IBS-ZINC02317476

 MMsINC code: MMs01830999
Type: Neutral
Formula: C12H13Br2NO4
SMILES:   BrC1C2C3C(C(C2)C1Br)C(=O)N(CCC(O)=O)C3=O
InChI:   InChI=1/C12H13Br2NO4/c13-9-4-3-5(10(9)14)8-7(4)11(18)15(12(8)19)2-1-6(16)17/h4-5,7-10H,1-3H2,(H,16,17)/t4-,5+,7+,8-,9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=29.6443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.047 g/mol  logS: -2.42316  SlogP: 2.0788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108012  Sterimol/B1: 2.20656  Sterimol/B2: 3.51295  Sterimol/B3: 4.61322
  Sterimol/B4: 5.08095  Sterimol/L: 15.1481 
 
 Surface and Volume Properties
  Accessible surface: 488.804  Positive charged surface: 205.272  Negative charged surface: 283.532  Volume: 266.75
  Hydrophobic surface: 169.691  Hydrophilic surface: 319.113
 
 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


MMs01831000
IBS-ZINC02317476