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OAKWOOD-ZINC02004510

 MMsINC code: MMs02543275
Type: Neutral
Formula: C13H9BrO
SMILES:   Brc1cc(ccc1)C(=O)c1ccccc1
InChI:   InChI=1/C13H9BrO/c14-12-8-4-7-11(9-12)13(15)10-5-2-1-3-6-10/h1-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.118 g/mol  logS: -4.54808  SlogP: 3.6801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350799  Sterimol/B1: 2.70022  Sterimol/B2: 3.1192  Sterimol/B3: 4.65867
  Sterimol/B4: 5.05084  Sterimol/L: 12.2104 
 
 Surface and Volume Properties
  Accessible surface: 424.523  Positive charged surface: 173.911  Negative charged surface: 250.612  Volume: 215.5
  Hydrophobic surface: 389.029  Hydrophilic surface: 35.494
 
 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.