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PUBCHEM-ZINC05761530

 MMsINC code: MMs03374821
Type: Neutral
Formula: C8H10O3
SMILES:   O1C=CC(=O)C(O)=C1C(C)C
InChI:   InChI=1/C8H10O3/c1-5(2)8-7(10)6(9)3-4-11-8/h3-5,10H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.4381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.165 g/mol  logS: -1.34072  SlogP: 1.525  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.200139  Sterimol/B1: 2.37494  Sterimol/B2: 4.00748  Sterimol/B3: 4.41753
  Sterimol/B4: 4.87359  Sterimol/L: 9.82641 
 
 Surface and Volume Properties
  Accessible surface: 339.111  Positive charged surface: 201.058  Negative charged surface: 138.054  Volume: 148.5
  Hydrophobic surface: 212.741  Hydrophilic surface: 126.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.