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PUBCHEM-ZINC02572532

 MMsINC code: MMs02903151
Type: Neutral
Formula: C13H10O
SMILES:   o1cccc1\C=C\C#CC#C\C=C\C
InChI:   InChI=1/C13H10O/c1-2-3-4-5-6-7-8-10-13-11-9-12-14-13/h2-3,8-12H,1H3/b3-2+,10-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.8062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.222 g/mol  logS: -4.92584  SlogP: 2.87572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00256963  Sterimol/B1: 2.37502  Sterimol/B2: 2.37509  Sterimol/B3: 3.15818
  Sterimol/B4: 3.7258  Sterimol/L: 17.8408 
 
 Surface and Volume Properties
  Accessible surface: 473.995  Positive charged surface: 202.065  Negative charged surface: 215.097  Volume: 204.875
  Hydrophobic surface: 450.629  Hydrophilic surface: 23.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.