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PUBCHEM-ZINC06932642

 MMsINC code: MMs03906185
Type: Neutral
Formula: C16H30O6
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC1CC(CCC1C(C)C)C
InChI:   InChI=1/C16H30O6/c1-8(2)10-5-4-9(3)6-11(10)21-16-15(20)14(19)13(18)12(7-17)22-16/h8-20H,4-7H2,1-3H3/t9-,10+,11+,12-,13+,14+,15+,16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.7083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.41 g/mol  logS: -2.3138  SlogP: 0.2637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200792  Sterimol/B1: 1.969  Sterimol/B2: 3.34706  Sterimol/B3: 4.64614
  Sterimol/B4: 8.6124  Sterimol/L: 12.7278 
 
 Surface and Volume Properties
  Accessible surface: 546.109  Positive charged surface: 424.531  Negative charged surface: 121.578  Volume: 313.25
  Hydrophobic surface: 336.493  Hydrophilic surface: 209.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.