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APOLLO-ZINC02525639

 MMsINC code: MMs00052744
Type: Neutral
Formula: C10H8O2
SMILES:   OCC#Cc1ccc(cc1)C=O
InChI:   InChI=1/C10H8O2/c11-7-1-2-9-3-5-10(8-12)6-4-9/h3-6,8,11H,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.7991 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: 0.00749378  Sterimol/B1: 2.37434  Sterimol/B2: 2.37576  Sterimol/B3: 2.51102
  Sterimol/B4: 4.86753  Sterimol/L: 13.4175 
 
 Surface and Volume Properties
  Accessible surface: 378.961  Positive charged surface: 219.166  Negative charged surface: 159.795  Volume: 162.75
  Hydrophobic surface: 224.621  Hydrophilic surface: 154.34
 
 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.