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ACROSORGANICS-ZINC01693327

 MMsINC code: MMs00011170
Type: Neutral
Formula: C3H6Br2O
SMILES:   BrC(CO)CBr
InChI:   InChI=1/C3H6Br2O/c4-1-3(5)2-6/h3,6H,1-2H2/t3-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.0578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.888 g/mol  logS: -1.57506  SlogP: 1.557  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.204673  Sterimol/B1: 2.66383  Sterimol/B2: 3.00264  Sterimol/B3: 3.42339
  Sterimol/B4: 4.01245  Sterimol/L: 9.03274 
 
 Surface and Volume Properties
  Accessible surface: 300.502  Positive charged surface: 122.555  Negative charged surface: 177.947  Volume: 126.125
  Hydrophobic surface: 89.7037  Hydrophilic surface: 210.7983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.