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OAKWOOD-ZINC04299335

 MMsINC code: MMs02552997
Type: Neutral
Formula: C15H10O2
SMILES:   OC(=O)c1ccc(cc1)C#Cc1ccccc1
InChI:   InChI=1/C15H10O2/c16-15(17)14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-5,8-11H,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.243 g/mol  logS: -4.02398  SlogP: 2.78461  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.61976e-07  Sterimol/B1: 2.09921  Sterimol/B2: 2.10047  Sterimol/B3: 3.61497
  Sterimol/B4: 3.82655  Sterimol/L: 16.5793 
 
 Surface and Volume Properties
  Accessible surface: 472.637  Positive charged surface: 233.836  Negative charged surface: 238.801  Volume: 222.375
  Hydrophobic surface: 375.84  Hydrophilic surface: 96.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02552998
OAKWOOD-ZINC04299335