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ENAMINE-ZINC03097117

 MMsINC code: MMs01290158
Type: Ionized
Formula: C8H4Br3O4-
SMILES:   Brc1c(O)c(OCC(=O)[O-])cc(Br)c1Br
InChI:   InChI=1/C8H5Br3O4/c9-3-1-4(15-2-5(12)13)8(14)7(11)6(3)10/h1,14H,2H2,(H,12,13)/p-1

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Potential Energy
Epot(MMFF94)=49.4151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.828 g/mol  logS: -4.60077  SlogP: 1.8084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162624  Sterimol/B1: 2.23848  Sterimol/B2: 2.51831  Sterimol/B3: 4.21917
  Sterimol/B4: 5.85874  Sterimol/L: 13.2761 
 
 Surface and Volume Properties
  Accessible surface: 444.229  Positive charged surface: 115.455  Negative charged surface: 328.774  Volume: 224.25
  Hydrophobic surface: 315.482  Hydrophilic surface: 128.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs01290157
ENAMINE-ZINC03097117