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| SMILES: | O(C(=O)CCC(=O)[O-])C1CC2CCC3C4CCC(C(CCC(=O)[O-])C)C4(CCC3C2( CC1)C)C |
| InChI: | InChI=1/C28H44O6/c1-17(4-9-24(29)30)21-7-8-22-20-6-5-18-16-19(34-26(33)11-10-25(31)32)12-14-27(18,2)23(20)13-15-28(21,22)3/h17-23H,4-16H2,1-3H3,(H,29,30)(H,31,32)/p-2/t17-,18-,19-,20+,21+,22-,23+,27-,28+/m0/s1 |
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Potential Energy Epot(MMFF94)=108.079 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 474.638 g/mol | logS: -9.1267 | SlogP: 3.2534 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0579699 | Sterimol/B1: 2.49093 | Sterimol/B2: 4.08579 | Sterimol/B3: 5.4728 | |||
| Sterimol/B4: 6.5878 | Sterimol/L: 23.0752 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 756.544 | Positive charged surface: 508.645 | Negative charged surface: 247.899 | Volume: 478.25 | |||
| Hydrophobic surface: 492.809 | Hydrophilic surface: 263.735 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 4 | 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: 1 | ||||
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