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PUBCHEM-ZINC05426691

 MMsINC code: MMs03267172
Type: Neutral
Formula: C9H16O5
SMILES:   O1C(CO)C(O)CC(O)C1OCC=C
InChI:   InChI=1/C9H16O5/c1-2-3-13-9-7(12)4-6(11)8(5-10)14-9/h2,6-12H,1,3-5H2/t6-,7-,8-,9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.222 g/mol  logS: 0.00423  SlogP: -0.9819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0999777  Sterimol/B1: 3.01961  Sterimol/B2: 3.2305  Sterimol/B3: 4.83065
  Sterimol/B4: 5.24511  Sterimol/L: 12.3669 
 
 Surface and Volume Properties
  Accessible surface: 424.072  Positive charged surface: 309.652  Negative charged surface: 114.419  Volume: 191.875
  Hydrophobic surface: 221.578  Hydrophilic surface: 202.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.