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PUBCHEM-ZINC02044434

 MMsINC code: MMs02864385
Type: Neutral
Formula: C10H18O5
SMILES:   O(C(C)C)C(=O)C(O)CC(OC(C)C)=O
InChI:   InChI=1/C10H18O5/c1-6(2)14-9(12)5-8(11)10(13)15-7(3)4/h6-8,11H,5H2,1-4H3/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.7596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.249 g/mol  logS: -1.3951  SlogP: 0.6406  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0474449  Sterimol/B1: 2.22012  Sterimol/B2: 2.8708  Sterimol/B3: 3.30972
  Sterimol/B4: 5.95887  Sterimol/L: 14.7655 
 
 Surface and Volume Properties
  Accessible surface: 474.173  Positive charged surface: 321.105  Negative charged surface: 153.068  Volume: 216
  Hydrophobic surface: 289.176  Hydrophilic surface: 184.997
 
 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.