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| SMILES: | O1C(C(=O)[O-])C(O)C(O)C(O)C1OC1CC2CCC1(C)C2(C)C |
| InChI: | InChI=1/C16H26O7/c1-15(2)7-4-5-16(15,3)8(6-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h7-12,14,17-19H,4-6H2,1-3H3,(H,20,21)/p-1/t7-,8-,9-,10+,11-,12-,14+,16+/m1/s1 |
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Potential Energy Epot(MMFF94)=120.524 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 329.369 g/mol | logS: -2.35714 | SlogP: -1.2247 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.159648 | Sterimol/B1: 3.30362 | Sterimol/B2: 3.33178 | Sterimol/B3: 4.8828 | |||
| Sterimol/B4: 5.61954 | Sterimol/L: 13.2051 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 514.236 | Positive charged surface: 339.482 | Negative charged surface: 174.753 | Volume: 301.625 | |||
| Hydrophobic surface: 301.961 | Hydrophilic surface: 212.275 | |||||
| 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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