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ACROSORGANICS-ZINC00337060

 MMsINC code: MMs00006766
Type: Neutral
Formula: C9H9BrO
SMILES:   BrC1Cc2c(cccc2)C1O
InChI:   InChI=1/C9H9BrO/c10-8-5-6-3-1-2-4-7(6)9(8)11/h1-4,8-9,11H,5H2/t8-,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.5299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.074 g/mol  logS: -2.4333  SlogP: 2.55497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14755  Sterimol/B1: 2.92628  Sterimol/B2: 3.31391  Sterimol/B3: 4.3894
  Sterimol/B4: 4.50587  Sterimol/L: 9.69267 
 
 Surface and Volume Properties
  Accessible surface: 360.568  Positive charged surface: 173.02  Negative charged surface: 187.548  Volume: 166.875
  Hydrophobic surface: 228.268  Hydrophilic surface: 132.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.