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NCID-ZINC01580660

 MMsINC code: MMs02238222
Type: Neutral
Formula: C6H5BrO3
SMILES:   BrC1=COC(C)=C(O)C1=O
InChI:   InChI=1/C6H5BrO3/c1-3-5(8)6(9)4(7)2-10-3/h2,8H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.9857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.007 g/mol  logS: -2.09626  SlogP: 1.7204  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0280379  Sterimol/B1: 2.16617  Sterimol/B2: 2.51211  Sterimol/B3: 3.22483
  Sterimol/B4: 4.64911  Sterimol/L: 10.259 
 
 Surface and Volume Properties
  Accessible surface: 321.308  Positive charged surface: 126.974  Negative charged surface: 194.334  Volume: 137.5
  Hydrophobic surface: 246.609  Hydrophilic surface: 74.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.