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| SMILES: | O(C(=O)CCC(=O)[O-])C1CC2CCC3C4CCC(C(=O)C)C4(C)C(=O)CC3C2(CC1 )C |
| InChI: | InChI=1/C25H36O6/c1-14(26)18-6-7-19-17-5-4-15-12-16(31-23(30)9-8-22(28)29)10-11-24(15,2)20(17)13-21(27)25(18,19)3/h15-20H,4-13H2,1-3H3,(H,28,29)/p-1/t15-,16-,17+,18-,19+,20+,24+,25-/m1/s1 |
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Potential Energy Epot(MMFF94)=75.3885 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: 0.136544 | Sterimol/B1: 2.33733 | Sterimol/B2: 2.94176 | Sterimol/B3: 5.98622 | |||
| Sterimol/B4: 8.22087 | Sterimol/L: 19.5207 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 677.418 | Positive charged surface: 445.399 | Negative charged surface: 232.018 | Volume: 421 | |||
| Hydrophobic surface: 465.746 | Hydrophilic surface: 211.672 | |||||
| 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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