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PUBCHEM-ZINC02566079

 MMsINC code: MMs02901969
Type: Neutral
Formula: C7H7BrO2
SMILES:   Brc1cc(ccc1O)CO
InChI:   InChI=1/C7H7BrO2/c8-6-3-5(4-9)1-2-7(6)10/h1-3,9-10H,4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.4491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.035 g/mol  logS: -1.88434  SlogP: 1.9134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467998  Sterimol/B1: 2.32636  Sterimol/B2: 2.50494  Sterimol/B3: 2.7809
  Sterimol/B4: 6.10117  Sterimol/L: 10.2965 
 
 Surface and Volume Properties
  Accessible surface: 340.604  Positive charged surface: 167.521  Negative charged surface: 173.083  Volume: 149.625
  Hydrophobic surface: 233.605  Hydrophilic surface: 106.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.