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PUBCHEM-ZINC01995142

 MMsINC code: MMs02838441
Type: Neutral
Formula: C10H8O
SMILES:   O=C(C#Cc1ccccc1)C
InChI:   InChI=1/C10H8O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.8799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.173 g/mol  logS: -2.62539  SlogP: 1.62711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00867233  Sterimol/B1: 2.37455  Sterimol/B2: 2.37556  Sterimol/B3: 3.33748
  Sterimol/B4: 4.21423  Sterimol/L: 12.7428 
 
 Surface and Volume Properties
  Accessible surface: 369.35  Positive charged surface: 180.52  Negative charged surface: 188.83  Volume: 157.25
  Hydrophobic surface: 322.637  Hydrophilic surface: 46.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.