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PUBCHEM-ZINC05752136

 MMsINC code: MMs03371367
Type: Neutral
Formula: C15H24O5
SMILES:   O1C(O)C2(C(CC1O)C(CC1OC(=O)C(C1C2)C)C)C
InChI:   InChI=1/C15H24O5/c1-7-4-11-9(8(2)13(17)19-11)6-15(3)10(7)5-12(16)20-14(15)18/h7-12,14,16,18H,4-6H2,1-3H3/t7-,8-,9-,10+,11+,12+,14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.352 g/mol  logS: -1.781  SlogP: 1.2736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.309038  Sterimol/B1: 2.5514  Sterimol/B2: 2.95387  Sterimol/B3: 5.26597
  Sterimol/B4: 7.22109  Sterimol/L: 12.0235 
 
 Surface and Volume Properties
  Accessible surface: 451.669  Positive charged surface: 313.176  Negative charged surface: 138.493  Volume: 265.75
  Hydrophobic surface: 254.636  Hydrophilic surface: 197.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.