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PUBCHEM-ZINC02045768

 MMsINC code: MMs02864787
Type: Neutral
Formula: C5H6Br2O3
SMILES:   BrC(C(=O)CBr)CC(O)=O
InChI:   InChI=1/C5H6Br2O3/c6-2-4(8)3(7)1-5(9)10/h3H,1-2H2,(H,9,10)/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=13.4134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.908 g/mol  logS: -1.98671  SlogP: 1.6085  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.140496  Sterimol/B1: 2.50096  Sterimol/B2: 3.20587  Sterimol/B3: 3.44552
  Sterimol/B4: 4.64794  Sterimol/L: 11.7501 
 
 Surface and Volume Properties
  Accessible surface: 355.655  Positive charged surface: 119.008  Negative charged surface: 236.647  Volume: 164.125
  Hydrophobic surface: 73.9452  Hydrophilic surface: 281.7098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02864788
PUBCHEM-ZINC02045768