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PUBCHEM-ZINC05761259

 MMsINC code: MMs03374513
Type: Neutral
Formula: C8H12O4
SMILES:   O1C(O)(C(C)C)C(OC)=CC1=O
InChI:   InChI=1/C8H12O4/c1-5(2)8(10)6(11-3)4-7(9)12-8/h4-5,10H,1-3H3/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.1338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.18 g/mol  logS: -1.32395  SlogP: 0.4181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16551  Sterimol/B1: 2.81782  Sterimol/B2: 3.89728  Sterimol/B3: 3.95794
  Sterimol/B4: 5.10076  Sterimol/L: 10.0143 
 
 Surface and Volume Properties
  Accessible surface: 354.8  Positive charged surface: 240.287  Negative charged surface: 114.513  Volume: 161.625
  Hydrophobic surface: 210.549  Hydrophilic surface: 144.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.