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ACROSORGANICS-ZINC01693331

 MMsINC code: MMs00011173
Type: Neutral
Formula: C4H6Br2O2
SMILES:   BrC(C(Br)C)C(O)=O
InChI:   InChI=1/C4H6Br2O2/c1-2(5)3(6)4(7)8/h2-3H,1H3,(H,7,8)/t2-,3+/m1/s1

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Potential Energy
Epot(MMFF94)=27.2803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.898 g/mol  logS: -2.10065  SlogP: 2.4577  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.178811  Sterimol/B1: 2.72124  Sterimol/B2: 3.0623  Sterimol/B3: 4.326
  Sterimol/B4: 4.44095  Sterimol/L: 9.25333 
 
 Surface and Volume Properties
  Accessible surface: 313.401  Positive charged surface: 117.042  Negative charged surface: 196.358  Volume: 141.125
  Hydrophobic surface: 75.6048  Hydrophilic surface: 237.7962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00011174
ACROSORGANICS-ZINC01693331