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ACROSORGANICS-ZINC00394608

 MMsINC code: MMs00007405
Type: Neutral
Formula: C10H9BrO
SMILES:   Brc1ccc(cc1)C(=O)C1CC1
InChI:   InChI=1/C10H9BrO/c11-9-5-3-8(4-6-9)10(12)7-1-2-7/h3-7H,1-2H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.5858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.085 g/mol  logS: -3.08904  SlogP: 3.0418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498629  Sterimol/B1: 2.52715  Sterimol/B2: 2.73795  Sterimol/B3: 2.93072
  Sterimol/B4: 5.20688  Sterimol/L: 12.5324 
 
 Surface and Volume Properties
  Accessible surface: 389.016  Positive charged surface: 166.303  Negative charged surface: 222.713  Volume: 183.625
  Hydrophobic surface: 318.115  Hydrophilic surface: 70.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.