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| SMILES: | O1C(OC2C3CCC(C2)C3(C)C)(C)C(O)C(O)C(O)C1C(=O)[O-] |
| InChI: | InChI=1/C16H26O7/c1-15(2)7-4-5-8(15)9(6-7)22-16(3)13(19)11(18)10(17)12(23-16)14(20)21/h7-13,17-19H,4-6H2,1-3H3,(H,20,21)/p-1/t7-,8+,9-,10+,11+,12+,13-,16-/m1/s1 |
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Potential Energy Epot(MMFF94)=112.383 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 329.369 g/mol | logS: -2.65781 | SlogP: -1.2247 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.141088 | Sterimol/B1: 2.57631 | Sterimol/B2: 3.36273 | Sterimol/B3: 4.4161 | |||
| Sterimol/B4: 7.37161 | Sterimol/L: 13.7506 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 523.061 | Positive charged surface: 347.914 | Negative charged surface: 175.147 | Volume: 299.875 | |||
| Hydrophobic surface: 299.052 | Hydrophilic surface: 224.009 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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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