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| SMILES: | O1C2(C)C(O)(C3(C(C(O)C2OC(=O)CCC(=O)[O-])C(CCC3O)(C)C)C)C(=O )CC1(C=C)C |
| InChI: | InChI=1/C24H36O9/c1-7-21(4)12-14(26)24(31)22(5)13(25)10-11-20(2,3)18(22)17(30)19(23(24,6)33-21)32-16(29)9-8-15(27)28/h7,13,17-19,25,30-31H,1,8-12H2,2-6H3,(H,27,28)/p-1/t13-,17-,18-,19-,21-,22-,23+,24-/m1/s1 |
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Potential Energy Epot(MMFF94)=124.027 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 467.535 g/mol | logS: -3.35448 | SlogP: 0.0301 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.204178 | Sterimol/B1: 2.84861 | Sterimol/B2: 4.12342 | Sterimol/B3: 5.52223 | |||
| Sterimol/B4: 9.08648 | Sterimol/L: 15.1206 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 661.399 | Positive charged surface: 407.706 | Negative charged surface: 253.694 | Volume: 436 | |||
| Hydrophobic surface: 372.236 | Hydrophilic surface: 289.163 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 2 | 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: 0 | ||||
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