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NCID-ZINC01726899

 MMsINC code: MMs02350560
Type: Neutral
Formula: C4H5BrO5
SMILES:   BrC(C(O)C(O)=O)C(O)=O
InChI:   InChI=1/C4H5BrO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,(H,7,8)(H,9,10)/t1-,2+/m0/s1

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Potential Energy
Epot(MMFF94)=19.7482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.983 g/mol  logS: -0.47321  SlogP: -0.3001  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.133892  Sterimol/B1: 2.58906  Sterimol/B2: 3.1509  Sterimol/B3: 3.37098
  Sterimol/B4: 4.91264  Sterimol/L: 9.79359 
 
 Surface and Volume Properties
  Accessible surface: 311.174  Positive charged surface: 133.519  Negative charged surface: 177.655  Volume: 131.625
  Hydrophobic surface: 25.7727  Hydrophilic surface: 285.4013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02350561
NCID-ZINC01726899