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PUBCHEM-ZINC05426454

 MMsINC code: MMs03267096
Type: Neutral
Formula: C7H10O4
SMILES:   O1C(CO)C(O)C2OC2C1=C
InChI:   InChI=1/C7H10O4/c1-3-6-7(11-6)5(9)4(2-8)10-3/h4-9H,1-2H2/t4-,5+,6+,7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.8312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.153 g/mol  logS: -0.20842  SlogP: -0.9805  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.128518  Sterimol/B1: 2.45285  Sterimol/B2: 2.77248  Sterimol/B3: 3.35618
  Sterimol/B4: 6.07172  Sterimol/L: 9.42857 
 
 Surface and Volume Properties
  Accessible surface: 332.278  Positive charged surface: 218.802  Negative charged surface: 113.476  Volume: 140.625
  Hydrophobic surface: 174.377  Hydrophilic surface: 157.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.