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PUBCHEM-ZINC05767515

 MMsINC code: MMs03380246
Type: Neutral
Formula: C17H24O7
SMILES:   O1CC12C1OC3C=C(C)C(O)CC3(COC(=O)C)C2(C)C(O)C1O
InChI:   InChI=1/C17H24O7/c1-8-4-11-16(5-10(8)19,6-22-9(2)18)15(3)13(21)12(20)14(24-11)17(15)7-23-17/h4,10-14,19-21H,5-7H2,1-3H3/t10-,11+,12+,13+,14+,15+,16+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.372 g/mol  logS: -1.23262  SlogP: -0.4751  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.386844  Sterimol/B1: 2.15995  Sterimol/B2: 4.01775  Sterimol/B3: 4.99307
  Sterimol/B4: 9.44106  Sterimol/L: 11.3023 
 
 Surface and Volume Properties
  Accessible surface: 511.92  Positive charged surface: 337.656  Negative charged surface: 174.264  Volume: 302.25
  Hydrophobic surface: 320.071  Hydrophilic surface: 191.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.