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PUBCHEM-ZINC05854816

 MMsINC code: MMs03419012
Type: Neutral
Formula: C8H14O5
SMILES:   O(C(=O)C(C(OCC)=O)CO)CC
InChI:   InChI=1/C8H14O5/c1-3-12-7(10)6(5-9)8(11)13-4-2/h6,9H,3-5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.6855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.195 g/mol  logS: -0.61524  SlogP: -0.2789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395042  Sterimol/B1: 2.74  Sterimol/B2: 3.1066  Sterimol/B3: 3.35611
  Sterimol/B4: 4.55452  Sterimol/L: 14.447 
 
 Surface and Volume Properties
  Accessible surface: 419.566  Positive charged surface: 319.662  Negative charged surface: 99.9036  Volume: 180.5
  Hydrophobic surface: 271.796  Hydrophilic surface: 147.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.