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MDPI-ZINC03844115

 MMsINC code: MMs02177336
Type: Neutral
Formula: C7H4Br2O4
SMILES:   Brc1c(C(O)=O)c(Br)c(O)cc1O
InChI:   InChI=1/C7H4Br2O4/c8-5-2(10)1-3(11)6(9)4(5)7(12)13/h1,10-11H,(H,12,13)

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Potential Energy
Epot(MMFF94)=37.8122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.913 g/mol  logS: -2.81116  SlogP: 2.321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581151  Sterimol/B1: 2.59631  Sterimol/B2: 3.12463  Sterimol/B3: 4.93648
  Sterimol/B4: 5.05947  Sterimol/L: 9.82619 
 
 Surface and Volume Properties
  Accessible surface: 375.955  Positive charged surface: 134.08  Negative charged surface: 241.875  Volume: 182.25
  Hydrophobic surface: 214.639  Hydrophilic surface: 161.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02177337
MDPI-ZINC03844115