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PUBCHEM-ZINC01257523

 MMsINC code: MMs02791717
Type: Neutral
Formula: C13H9BrO
SMILES:   Brc1ccccc1-c1cc(ccc1)C=O
InChI:   InChI=1/C13H9BrO/c14-13-7-2-1-6-12(13)11-5-3-4-10(8-11)9-15/h1-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.118 g/mol  logS: -4.90776  SlogP: 3.9286  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0598629  Sterimol/B1: 2.15481  Sterimol/B2: 2.76262  Sterimol/B3: 4.14431
  Sterimol/B4: 5.95931  Sterimol/L: 12.8812 
 
 Surface and Volume Properties
  Accessible surface: 420.996  Positive charged surface: 191.424  Negative charged surface: 225.672  Volume: 215
  Hydrophobic surface: 358.25  Hydrophilic surface: 62.746
 
 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.