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PUBCHEM-ZINC05132804

 MMsINC code: MMs03207759
Type: Neutral
Formula: C8H10O2
SMILES:   OC(=O)\C=C/C=C/C=C/C
InChI:   InChI=1/C8H10O2/c1-2-3-4-5-6-7-8(9)10/h2-7H,1H3,(H,9,10)/b3-2+,5-4+,7-6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.4475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.166 g/mol  logS: -2.67845  SlogP: 1.7595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0100385  Sterimol/B1: 2.28655  Sterimol/B2: 2.44801  Sterimol/B3: 2.83021
  Sterimol/B4: 4.36092  Sterimol/L: 12.8425 
 
 Surface and Volume Properties
  Accessible surface: 355.728  Positive charged surface: 199.12  Negative charged surface: 156.608  Volume: 147.25
  Hydrophobic surface: 246.866  Hydrophilic surface: 108.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03207760
PUBCHEM-ZINC05132804