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PUBCHEM-ZINC05767558

 MMsINC code: MMs03380274
Type: Neutral
Formula: C18H24O8
SMILES:   O1CC12C1OC3C=C(C)C(=O)C(O)C3(CO)C2(CC1OC(=O)C(O)C)C
InChI:   InChI=1/C18H24O8/c1-8-4-11-17(6-19,13(22)12(8)21)16(3)5-10(25-15(23)9(2)20)14(26-11)18(16)7-24-18/h4,9-11,13-14,19-20,22H,5-7H2,1-3H3/t9-,10-,11-,13-,14-,16-,17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.382 g/mol  logS: -1.88382  SlogP: -0.906  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.21486  Sterimol/B1: 2.00558  Sterimol/B2: 3.18012  Sterimol/B3: 4.70883
  Sterimol/B4: 9.58794  Sterimol/L: 13.3587 
 
 Surface and Volume Properties
  Accessible surface: 545.505  Positive charged surface: 358.412  Negative charged surface: 187.093  Volume: 324.375
  Hydrophobic surface: 313.836  Hydrophilic surface: 231.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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.