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PUBCHEM-ZINC04097594

 MMsINC code: MMs03090497
Type: Neutral
Formula: C11H8O2
SMILES:   O(C(=O)\C=C\C#CC#CC#CC)C
InChI:   InChI=1/C11H8O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h9-10H,1-2H3/b10-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.5457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.183 g/mol  logS: -3.61006  SlogP: 0.745724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00573971  Sterimol/B1: 2.37512  Sterimol/B2: 2.37526  Sterimol/B3: 2.70893
  Sterimol/B4: 3.83537  Sterimol/L: 17.6028 
 
 Surface and Volume Properties
  Accessible surface: 459.919  Positive charged surface: 203.847  Negative charged surface: 140.765  Volume: 183.75
  Hydrophobic surface: 388.908  Hydrophilic surface: 71.011
 
 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.