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NCID-ZINC06002910

 MMsINC code: MMs02514701
Type: Neutral
Formula: C17H28O8
SMILES:   O1C2C(C(CCCCCCC2O)C1OC)(C(O)C(OC)=O)C(OC)=O
InChI:   InChI=1/C17H28O8/c1-22-14(20)12(19)17(16(21)24-3)10-8-6-4-5-7-9-11(18)13(17)25-15(10)23-2/h10-13,15,18-19H,4-9H2,1-3H3/t10-,11+,12+,13+,15+,17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.403 g/mol  logS: -2.32383  SlogP: 0.3823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.670455  Sterimol/B1: 2.20588  Sterimol/B2: 3.71975  Sterimol/B3: 7.27167
  Sterimol/B4: 8.32815  Sterimol/L: 11.4977 
 
 Surface and Volume Properties
  Accessible surface: 544.507  Positive charged surface: 457.692  Negative charged surface: 86.8145  Volume: 327.5
  Hydrophobic surface: 452.207  Hydrophilic surface: 92.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.