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APOLLO-ZINC02525638

 MMsINC code: MMs00052743
Type: Neutral
Formula: C10H8O2
SMILES:   OCC#Cc1cc(ccc1)C=O
InChI:   InChI=1/C10H8O2/c11-6-2-5-9-3-1-4-10(7-9)8-12/h1,3-4,7-8,11H,6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.4806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.172 g/mol  logS: -2.09025  SlogP: 0.842908  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00831162  Sterimol/B1: 2.37376  Sterimol/B2: 2.37633  Sterimol/B3: 2.50995
  Sterimol/B4: 5.96568  Sterimol/L: 13.2014 
 
 Surface and Volume Properties
  Accessible surface: 381.412  Positive charged surface: 220.725  Negative charged surface: 160.687  Volume: 161
  Hydrophobic surface: 227.956  Hydrophilic surface: 153.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.