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NCID-ZINC01595528

 MMsINC code: MMs02249803
Type: Neutral
Formula: C5H7BrO4
SMILES:   BrC(C(C(O)=O)C)C(O)=O
InChI:   InChI=1/C5H7BrO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,1H3,(H,7,8)(H,9,10)/t2-,3-/m1/s1

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Potential Energy
Epot(MMFF94)=15.4639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.011 g/mol  logS: -0.75944  SlogP: 0.9751  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.162023  Sterimol/B1: 2.02811  Sterimol/B2: 3.14395  Sterimol/B3: 4.19844
  Sterimol/B4: 4.90489  Sterimol/L: 10.1913 
 
 Surface and Volume Properties
  Accessible surface: 319.237  Positive charged surface: 149.327  Negative charged surface: 169.91  Volume: 139.25
  Hydrophobic surface: 64.6668  Hydrophilic surface: 254.5702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02249804
NCID-ZINC01595528