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ALFAAESAR-ZINC00379054

 MMsINC code: MMs00020819
Type: Neutral
Formula: C9H6O2
SMILES:   OC(=O)c1ccc(cc1)C#C
InChI:   InChI=1/C9H6O2/c1-2-7-3-5-8(6-4-7)9(10)11/h1,3-6H,(H,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.9298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.145 g/mol  logS: -2.24649  SlogP: 1.36611  Reactive groups: 0
 
 Topological Properties
  Globularity: 7.37283e-07  Sterimol/B1: 2.09636  Sterimol/B2: 2.10281  Sterimol/B3: 3.45602
  Sterimol/B4: 3.94879  Sterimol/L: 12.3829 
 
 Surface and Volume Properties
  Accessible surface: 338.125  Positive charged surface: 149.87  Negative charged surface: 188.255  Volume: 146
  Hydrophobic surface: 244.194  Hydrophilic surface: 93.931
 
 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


MMs00020820
ALFAAESAR-ZINC00379054