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NCID-ZINC01723673

 MMsINC code: MMs02347886
Type: Neutral
Formula: C10H8O
SMILES:   O=C(C#CC)c1ccccc1
InChI:   InChI=1/C10H8O/c1-2-6-10(11)9-7-4-3-5-8-9/h3-5,7-8H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.8033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.173 g/mol  logS: -2.93884  SlogP: 1.89261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010147  Sterimol/B1: 2.37469  Sterimol/B2: 2.37542  Sterimol/B3: 3.76647
  Sterimol/B4: 4.74357  Sterimol/L: 12.0072 
 
 Surface and Volume Properties
  Accessible surface: 358.365  Positive charged surface: 170.598  Negative charged surface: 187.768  Volume: 153.875
  Hydrophobic surface: 297.043  Hydrophilic surface: 61.322
 
 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.