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ACROSORGANICS-ZINC00406923

 MMsINC code: MMs00007817
Type: Neutral
Formula: C7H7BrO
SMILES:   Brc1cc(ccc1)CO
InChI:   InChI=1/C7H7BrO/c8-7-3-1-2-6(4-7)5-9/h1-4,9H,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.9787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.036 g/mol  logS: -2.24629  SlogP: 2.2078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545519  Sterimol/B1: 2.37535  Sterimol/B2: 2.45477  Sterimol/B3: 2.73637
  Sterimol/B4: 6.12402  Sterimol/L: 9.72967 
 
 Surface and Volume Properties
  Accessible surface: 330.765  Positive charged surface: 151.221  Negative charged surface: 179.544  Volume: 144.125
  Hydrophobic surface: 266.984  Hydrophilic surface: 63.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.