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APOLLO-ZINC02525608

 MMsINC code: MMs00052703
Type: Neutral
Formula: C9H7BrO
SMILES:   Brc1cc(ccc1)C#CCO
InChI:   InChI=1/C9H7BrO/c10-9-5-1-3-8(7-9)4-2-6-11/h1,3,5,7,11H,6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.5339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.058 g/mol  logS: -3.17453  SlogP: 1.79291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00987887  Sterimol/B1: 2.37387  Sterimol/B2: 2.37524  Sterimol/B3: 2.50504
  Sterimol/B4: 6.23549  Sterimol/L: 12.2097 
 
 Surface and Volume Properties
  Accessible surface: 389.761  Positive charged surface: 170.309  Negative charged surface: 219.452  Volume: 170.75
  Hydrophobic surface: 297.171  Hydrophilic surface: 92.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.