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PUBCHEM-ZINC05836114

 MMsINC code: MMs03408080
Type: Neutral
Formula: C9H18O6
SMILES:   O1C(CO)C(O)C(O)C(O)C1OCCC
InChI:   InChI=1/C9H18O6/c1-2-3-14-9-8(13)7(12)6(11)5(4-10)15-9/h5-13H,2-4H2,1H3/t5-,6+,7+,8+,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.237 g/mol  logS: 0.37579  SlogP: -1.7871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156278  Sterimol/B1: 2.95975  Sterimol/B2: 3.80657  Sterimol/B3: 4.20469
  Sterimol/B4: 5.52035  Sterimol/L: 12.1187 
 
 Surface and Volume Properties
  Accessible surface: 426.873  Positive charged surface: 342.363  Negative charged surface: 84.5108  Volume: 204.875
  Hydrophobic surface: 230.36  Hydrophilic surface: 196.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.