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NCID-ZINC05395824

 MMsINC code: MMs02459160
Type: Neutral
Formula: C22H30O7
SMILES:   O1CC2(C3C(C4C5(C(=O)C(C(CC4OC(=O)C)C5O)=C)C(O)C3)(CCC2)C1O)C
InChI:   InChI=1/C22H30O7/c1-10-12-7-13(29-11(2)23)16-21-6-4-5-20(3,9-28-19(21)27)14(21)8-15(24)22(16,17(10)25)18(12)26/h12-16,18-19,24,26-27H,1,4-9H2,2-3H3/t12-,13+,14+,15+,16+,18+,19+,20-,21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=232.712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.475 g/mol  logS: -2.09466  SlogP: 0.9464  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.363904  Sterimol/B1: 2.14452  Sterimol/B2: 4.28231  Sterimol/B3: 5.38697
  Sterimol/B4: 9.78847  Sterimol/L: 11.7122 
 
 Surface and Volume Properties
  Accessible surface: 560.917  Positive charged surface: 402.8  Negative charged surface: 158.116  Volume: 363.375
  Hydrophobic surface: 352.212  Hydrophilic surface: 208.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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.