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| SMILES: | O1C(C(OC)=O)C2(C3(OC3C1=O)C1(C(CC2)C2(C(CC1OC(=O)C)C(C)(C)C( =O)CC2)C)C)C |
| InChI: | InChI=1/C26H36O8/c1-13(27)32-17-12-15-22(2,3)16(28)9-10-23(15,4)14-8-11-24(5)18(20(29)31-7)33-21(30)19-26(24,34-19)25(14,17)6/h14-15,17-19H,8-12H2,1-7H3/t14-,15-,17+,18-,19-,23+,24-,25-,26-/m0/s1 |
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Potential Energy Epot(MMFF94)=224.771 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 476.566 g/mol | logS: -4.94237 | SlogP: 2.992 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.205627 | Sterimol/B1: 2.11794 | Sterimol/B2: 3.9365 | Sterimol/B3: 4.9166 | |||
| Sterimol/B4: 9.45147 | Sterimol/L: 15.6036 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 625.328 | Positive charged surface: 397.399 | Negative charged surface: 227.928 | Volume: 437.125 | |||
| Hydrophobic surface: 413.588 | Hydrophilic surface: 211.74 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.