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ACROSORGANICS-ZINC00158253

 MMsINC code: MMs00005795
Type: Neutral
Formula: C9H8Br2O
SMILES:   Brc1ccc(cc1)C(=O)C(Br)C
InChI:   InChI=1/C9H8Br2O/c1-6(10)9(12)7-2-4-8(11)5-3-7/h2-6H,1H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.97 g/mol  logS: -4.20092  SlogP: 3.8351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0857513  Sterimol/B1: 2.31426  Sterimol/B2: 3.37336  Sterimol/B3: 4.64495
  Sterimol/B4: 4.89173  Sterimol/L: 11.6579 
 
 Surface and Volume Properties
  Accessible surface: 398.471  Positive charged surface: 130.937  Negative charged surface: 267.533  Volume: 196.5
  Hydrophobic surface: 267.612  Hydrophilic surface: 130.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.