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| SMILES: | O1C(C(=O)[O-])C2(C3(OC3C1=O)C1(C(CC2)C2(C(CC1=O)C(C)(C)C(OC( =O)C)CC2OC(=O)C)C)C)C |
| InChI: | InChI=1/C27H36O10/c1-12(28)34-17-11-18(35-13(2)29)25(6)14-8-9-24(5)19(21(31)32)36-22(33)20-27(24,37-20)26(14,7)16(30)10-15(25)23(17,3)4/h14-15,17-20H,8-11H2,1-7H3,(H,31,32)/p-1/t14-,15-,17-,18+,19+,20-,24+,25-,26+,27-/m1/s1 |
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Potential Energy Epot(MMFF94)=154.578 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 519.567 g/mol | logS: -4.37735 | SlogP: 1.1105 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.353406 | Sterimol/B1: 2.48443 | Sterimol/B2: 4.1328 | Sterimol/B3: 8.03759 | |||
| Sterimol/B4: 8.5655 | Sterimol/L: 15.2608 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 685.656 | Positive charged surface: 385.014 | Negative charged surface: 300.642 | Volume: 474.25 | |||
| Hydrophobic surface: 398.522 | Hydrophilic surface: 287.134 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 10 | ||||||
| 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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