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PUBCHEM-ZINC02539424

 MMsINC code: MMs02896420
Type: Neutral
Formula: C8H18O4
SMILES:   OC(CCCCC(O)CO)CO
InChI:   InChI=1/C8H18O4/c9-5-7(11)3-1-2-4-8(12)6-10/h7-12H,1-6H2/t7-,8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.8168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.228 g/mol  logS: 0.41254  SlogP: -0.7468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603496  Sterimol/B1: 2.50571  Sterimol/B2: 2.54581  Sterimol/B3: 3.32189
  Sterimol/B4: 3.46138  Sterimol/L: 15.3277 
 
 Surface and Volume Properties
  Accessible surface: 416.757  Positive charged surface: 328.827  Negative charged surface: 87.9299  Volume: 182.75
  Hydrophobic surface: 228.566  Hydrophilic surface: 188.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.