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MDPI-ZINC03844115

 MMsINC code: MMs02177337
Type: Ionized
Formula: C7H3Br2O4-
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)/p-1

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Potential Energy
Epot(MMFF94)=23.6739 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: 0.0489084  Sterimol/B1: 2.94644  Sterimol/B2: 2.94765  Sterimol/B3: 4.85602
  Sterimol/B4: 5.25395  Sterimol/L: 9.23703 
 
 Surface and Volume Properties
  Accessible surface: 363.594  Positive charged surface: 82.6839  Negative charged surface: 280.91  Volume: 181.375
  Hydrophobic surface: 220.844  Hydrophilic surface: 142.75
 
 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:


MMs02177336
MDPI-ZINC03844115