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MAYBRIDGE-ZINC04200694

 MMsINC code: MMs02162543
Type: Neutral
Formula: C8H7BrO
SMILES:   BrCc1cc(ccc1)C=O
InChI:   InChI=1/C8H7BrO/c9-5-7-2-1-3-8(4-7)6-10/h1-4,6H,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.047 g/mol  logS: -2.45808  SlogP: 2.6604  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0527983  Sterimol/B1: 2.20618  Sterimol/B2: 2.55888  Sterimol/B3: 3.80365
  Sterimol/B4: 5.61766  Sterimol/L: 10.6495 
 
 Surface and Volume Properties
  Accessible surface: 345.611  Positive charged surface: 160.417  Negative charged surface: 185.194  Volume: 156.5
  Hydrophobic surface: 184.267  Hydrophilic surface: 161.344
 
 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.