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PUBCHEM-ZINC06779267

 MMsINC code: MMs03859224
Type: Neutral
Formula: C8H10O3
SMILES:   O1C=CC(=O)C(O)=C1CCC
InChI:   InChI=1/C8H10O3/c1-2-3-7-8(10)6(9)4-5-11-7/h4-5,10H,2-3H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.7835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.165 g/mol  logS: -1.65417  SlogP: 1.6691  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0728782  Sterimol/B1: 2.54369  Sterimol/B2: 3.1421  Sterimol/B3: 3.95543
  Sterimol/B4: 4.29258  Sterimol/L: 11.0429 
 
 Surface and Volume Properties
  Accessible surface: 342.348  Positive charged surface: 204.298  Negative charged surface: 138.05  Volume: 148.25
  Hydrophobic surface: 237.776  Hydrophilic surface: 104.572
 
 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.