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PUBCHEM-ZINC05767522

 MMsINC code: MMs03380251
Type: Neutral
Formula: C17H24O7
SMILES:   O1CC12C1OC3C=C(C)C(OC(=O)C)CC3(CO)C2(C)C(O)C1O
InChI:   InChI=1/C17H24O7/c1-8-4-11-16(6-18,5-10(8)23-9(2)19)15(3)13(21)12(20)14(24-11)17(15)7-22-17/h4,10-14,18,20-21H,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)=153.026 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: 0.223374  Sterimol/B1: 2.4233  Sterimol/B2: 4.06352  Sterimol/B3: 4.2629
  Sterimol/B4: 6.69133  Sterimol/L: 13.0227 
 
 Surface and Volume Properties
  Accessible surface: 509.164  Positive charged surface: 344.163  Negative charged surface: 165.001  Volume: 304.875
  Hydrophobic surface: 327.886  Hydrophilic surface: 181.278
 
 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.