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| SMILES: | O(C(=O)C)C1C(C)C2(O)C3C=C(C)C(=O)C3(O)CC(=CC2C2C1(O)C2(C)C)C O |
| InChI: | InChI=1/C22H30O7/c1-10-6-15-20(26,17(10)25)8-13(9-23)7-14-16-19(4,5)22(16,28)18(29-12(3)24)11(2)21(14,15)27/h6-7,11,14-16,18,23,26-28H,8-9H2,1-5H3/t11-,14+,15-,16-,18-,20-,21-,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=162.252 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.475 g/mol | logS: -1.64086 | SlogP: 0.5009 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.196574 | Sterimol/B1: 3.42425 | Sterimol/B2: 3.99184 | Sterimol/B3: 4.70187 | |||
| Sterimol/B4: 8.1089 | Sterimol/L: 13.6155 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 610.61 | Positive charged surface: 412.428 | Negative charged surface: 198.182 | Volume: 376.875 | |||
| Hydrophobic surface: 391.966 | Hydrophilic surface: 218.644 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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.