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| SMILES: | O(C(=O)C)C1C2C3CCC(C(CCC(=O)[O-])C)C3(CCC2C2(C(C1)CC(OC(=O)C )CC2)C)C |
| InChI: | InChI=1/C28H44O6/c1-16(6-9-25(31)32)21-7-8-22-26-23(11-13-28(21,22)5)27(4)12-10-20(33-17(2)29)14-19(27)15-24(26)34-18(3)30/h16,19-24,26H,6-15H2,1-5H3,(H,31,32)/p-1/t16-,19+,20-,21+,22-,23+,24+,26+,27-,28+/m0/s1 |
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Potential Energy Epot(MMFF94)=110.86 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 475.646 g/mol | logS: -7.76044 | SlogP: 4.2848 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0776726 | Sterimol/B1: 2.81959 | Sterimol/B2: 5.20363 | Sterimol/B3: 6.56124 | |||
| Sterimol/B4: 7.19097 | Sterimol/L: 20.259 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 751.07 | Positive charged surface: 503.088 | Negative charged surface: 247.982 | Volume: 483.625 | |||
| Hydrophobic surface: 542.476 | Hydrophilic surface: 208.594 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | 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: 0 | Oprea's lead like rule: 1 | ||||
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