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| SMILES: | O(C(=O)CCC(=O)[O-])C1C2C(C3CCC(C(=O)C)C3(C1)C)CCC1=CC(=O)CCC 12C |
| InChI: | InChI=1/C25H34O6/c1-14(26)18-6-7-19-17-5-4-15-12-16(27)10-11-24(15,2)23(17)20(13-25(18,19)3)31-22(30)9-8-21(28)29/h12,17-20,23H,4-11,13H2,1-3H3,(H,28,29)/p-1/t17-,18+,19-,20-,23+,24+,25-/m1/s1 |
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Potential Energy Epot(MMFF94)=94.6504 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 429.533 g/mol | logS: -4.67488 | SlogP: 2.7753 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.273072 | Sterimol/B1: 3.87086 | Sterimol/B2: 4.57918 | Sterimol/B3: 6.34048 | |||
| Sterimol/B4: 6.929 | Sterimol/L: 13.0806 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 625.44 | Positive charged surface: 390.281 | Negative charged surface: 235.159 | Volume: 419.5 | |||
| Hydrophobic surface: 418.803 | Hydrophilic surface: 206.637 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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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