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AURORAFEINCHEMIE-ZINC04082070

 MMsINC code: MMs00467165
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=240.743 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: 0.202382  Sterimol/B1: 3.39686  Sterimol/B2: 4.02752  Sterimol/B3: 5.37373
  Sterimol/B4: 5.90391  Sterimol/L: 16.419 
 
 Surface and Volume Properties
  Accessible surface: 576.058  Positive charged surface: 408.768  Negative charged surface: 167.291  Volume: 378.25
  Hydrophobic surface: 317.332  Hydrophilic surface: 258.726
 
 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.