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NCID-ZINC01703724

 MMsINC code: MMs02332724
Type: Ionized
Formula: C7H3Br2O4-
SMILES:   Brc1cc(Br)c(O)c(C(=O)[O-])c1O
InChI:   InChI=1/C7H4Br2O4/c8-2-1-3(9)6(11)4(5(2)10)7(12)13/h1,10-11H,(H,12,13)/p-1

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Potential Energy
Epot(MMFF94)=-5.84738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.905 g/mol  logS: -3.07161  SlogP: 0.9863  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.44708e-08  Sterimol/B1: 2.16596  Sterimol/B2: 2.16665  Sterimol/B3: 4.99704
  Sterimol/B4: 4.99709  Sterimol/L: 9.20212 
 
 Surface and Volume Properties
  Accessible surface: 366.897  Positive charged surface: 84.5272  Negative charged surface: 282.369  Volume: 177
  Hydrophobic surface: 238.135  Hydrophilic surface: 128.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02332723
NCID-ZINC01703724