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| SMILES: | O(C(=O)CCC(=O)[O-])C1CC2CCC3C(C2(CC1)C)C(=O)CC1(C3CCC1C(=O)C )C |
| InChI: | InChI=1/C25H36O6/c1-14(26)18-6-7-19-17-5-4-15-12-16(31-22(30)9-8-21(28)29)10-11-24(15,2)23(17)20(27)13-25(18,19)3/h15-19,23H,4-13H2,1-3H3,(H,28,29)/p-1/t15-,16-,17+,18-,19+,23-,24+,25-/m1/s1 |
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Potential Energy Epot(MMFF94)=80.2759 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 431.549 g/mol | logS: -4.75742 | SlogP: 2.8552 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.138984 | Sterimol/B1: 2.17289 | Sterimol/B2: 3.26349 | Sterimol/B3: 5.94275 | |||
| Sterimol/B4: 8.41127 | Sterimol/L: 19.3799 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 676.699 | Positive charged surface: 447.935 | Negative charged surface: 228.764 | Volume: 420.875 | |||
| Hydrophobic surface: 469.489 | Hydrophilic surface: 207.21 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 3 | 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: 1 | ||||
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