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PUBCHEM-ZINC05283370

 MMsINC code: MMs03231711
Type: Neutral
Formula: C12H10O
SMILES:   O=C(C#C\C=C\c1ccccc1)C
InChI:   InChI=1/C12H10O/c1-11(13)7-5-6-10-12-8-3-2-4-9-12/h2-4,6,8-10H,1H3/b10-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.3996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.211 g/mol  logS: -3.75811  SlogP: 2.29221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00477912  Sterimol/B1: 2.10323  Sterimol/B2: 2.51222  Sterimol/B3: 3.46115
  Sterimol/B4: 4.25792  Sterimol/L: 14.9308 
 
 Surface and Volume Properties
  Accessible surface: 413.062  Positive charged surface: 193.804  Negative charged surface: 219.258  Volume: 186.75
  Hydrophobic surface: 363.868  Hydrophilic surface: 49.194
 
 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.