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| SMILES: | O1C(C)C(C)C(CC1(OC)C(O)C(=O)NC(OC)C1OC(CC(OC)COC)C(C)(C)C(O) C1)=C |
| InChI: | InChI=1/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)/t15-,16-,17+,18+,19-,20-,21-,23+,25-/m1/s1 |
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Potential Energy Epot(MMFF94)=171.198 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 503.633 g/mol | logS: -2.56918 | SlogP: 1.3759 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.336563 | Sterimol/B1: 4.04624 | Sterimol/B2: 5.01285 | Sterimol/B3: 6.9808 | |||
| Sterimol/B4: 7.75597 | Sterimol/L: 14.7891 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 738.71 | Positive charged surface: 592.333 | Negative charged surface: 146.377 | Volume: 493.25 | |||
| Hydrophobic surface: 576.26 | Hydrophilic surface: 162.45 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 9 | 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.