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CHEMBLOCK-ZINC00225773

 MMsINC code: MMs00503138
Type: Neutral
Formula: C14H9BrO
SMILES:   Brc1cc2c(cc1C)-c1c(cccc1)C2=O
InChI:   InChI=1/C14H9BrO/c1-8-6-11-9-4-2-3-5-10(9)14(16)12(11)7-13(8)15/h2-7H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.2845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.129 g/mol  logS: -5.48943  SlogP: 3.96892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00728143  Sterimol/B1: 2.17708  Sterimol/B2: 2.51204  Sterimol/B3: 2.68822
  Sterimol/B4: 6.18247  Sterimol/L: 13.286 
 
 Surface and Volume Properties
  Accessible surface: 432.003  Positive charged surface: 177.497  Negative charged surface: 242.266  Volume: 224.375
  Hydrophobic surface: 386.105  Hydrophilic surface: 45.898
 
 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.