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ACROSORGANICS-ZINC01996019

 MMsINC code: MMs00012239
Type: Neutral
Formula: C7H7BrO
SMILES:   Brc1ccccc1CO
InChI:   InChI=1/C7H7BrO/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.4228 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: 0.0243456  Sterimol/B1: 2.37377  Sterimol/B2: 2.37633  Sterimol/B3: 2.48297
  Sterimol/B4: 6.46702  Sterimol/L: 9.71239 
 
 Surface and Volume Properties
  Accessible surface: 323.968  Positive charged surface: 151.067  Negative charged surface: 172.901  Volume: 145.25
  Hydrophobic surface: 268.651  Hydrophilic surface: 55.317
 
 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.