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| SMILES: | OC1CC2CCC3C(CCC(=O)[O-])(C)C(CCC3(C)C2(CC1)C)(CC(C(=O)[O-])C )C(OC)=O |
| InChI: | InChI=1/C26H42O7/c1-16(21(30)31)15-26(22(32)33-5)13-12-24(3)19(25(26,4)11-9-20(28)29)7-6-17-14-18(27)8-10-23(17,24)2/h16-19,27H,6-15H2,1-5H3,(H,28,29)(H,30,31)/p-2/t16-,17+,18+,19+,23+,24-,25-,26+/m1/s1 |
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Potential Energy Epot(MMFF94)=155.718 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 464.599 g/mol | logS: -5.97586 | SlogP: 1.8357 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.252257 | Sterimol/B1: 3.86701 | Sterimol/B2: 5.09605 | Sterimol/B3: 5.78681 | |||
| Sterimol/B4: 7.11956 | Sterimol/L: 16.0837 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 660.864 | Positive charged surface: 426.675 | Negative charged surface: 234.19 | Volume: 457.625 | |||
| Hydrophobic surface: 392.013 | Hydrophilic surface: 268.851 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 4 | 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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