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ACROSORGANICS-ZINC00085619

 MMsINC code: MMs00003870
Type: Neutral
Formula: C14H11BrO
SMILES:   Brc1ccc(cc1)C(=O)Cc1ccccc1
InChI:   InChI=1/C14H11BrO/c15-13-8-6-12(7-9-13)14(16)10-11-4-2-1-3-5-11/h1-9H,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.145 g/mol  logS: -4.60955  SlogP: 3.87447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0826453  Sterimol/B1: 3.52972  Sterimol/B2: 3.61701  Sterimol/B3: 3.62067
  Sterimol/B4: 3.9334  Sterimol/L: 15.7756 
 
 Surface and Volume Properties
  Accessible surface: 459.357  Positive charged surface: 201.093  Negative charged surface: 258.264  Volume: 236.5
  Hydrophobic surface: 432.501  Hydrophilic surface: 26.856
 
 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.