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PUBCHEM-ZINC05528633

 MMsINC code: MMs03298910
Type: Neutral
Formula: C23H34O6
SMILES:   O1CC(=CC1=O)C1CCC2(O)C3C(CC(O)C12C)C1(C(CC(O)CC1)CC3)CO
InChI:   InChI=1/C23H34O6/c1-21-16(13-8-20(27)29-11-13)5-7-23(21,28)17-3-2-14-9-15(25)4-6-22(14,12-24)18(17)10-19(21)26/h8,14-19,24-26,28H,2-7,9-12H2,1H3/t14-,15-,16+,17-,18-,19+,21+,22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=198.308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.519 g/mol  logS: -2.59023  SlogP: 1.5475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.373514  Sterimol/B1: 2.44934  Sterimol/B2: 4.07282  Sterimol/B3: 6.25884
  Sterimol/B4: 7.57185  Sterimol/L: 11.4412 
 
 Surface and Volume Properties
  Accessible surface: 545.367  Positive charged surface: 403.749  Negative charged surface: 141.618  Volume: 376.875
  Hydrophobic surface: 316.524  Hydrophilic surface: 228.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.