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| SMILES: | O(C(=O)CCC(O)=O)C1CC2CCC3C4CCC(C(=O)C)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C25H38O5/c1-15(26)19-6-7-20-18-5-4-16-14-17(30-23(29)9-8-22(27)28)10-12-24(16,2)21(18)11-13-25(19,20)3/h16-21H,4-14H2,1-3H3,(H,27,28)/t16-,17-,18-,19-,20-,21+,24+,25-/m1/s1 |
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Potential Energy Epot(MMFF94)=143.244 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 418.574 g/mol | logS: -6.57434 | SlogP: 5.0109 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.106891 | Sterimol/B1: 3.46487 | Sterimol/B2: 3.73529 | Sterimol/B3: 4.51715 | |||
| Sterimol/B4: 7.9281 | Sterimol/L: 18 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 657.426 | Positive charged surface: 468.714 | Negative charged surface: 188.712 | Volume: 413.375 | |||
| Hydrophobic surface: 484.621 | Hydrophilic surface: 172.805 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules
