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| SMILES: | O1C2C(OC1(C)C)C1OC(OC1OC2C(=O)NC(C(=O)[O-])C)(C)C |
| InChI: | InChI=1/C15H23NO8/c1-6(12(18)19)16-11(17)9-7-8(22-14(2,3)21-7)10-13(20-9)24-15(4,5)23-10/h6-10,13H,1-5H3,(H,16,17)(H,18,19)/p-1/t6-,7-,8+,9-,10-,13-/m1/s1 |
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Potential Energy Epot(MMFF94)=77.8115 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 344.34 g/mol | logS: -2.80782 | SlogP: -1.3625 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.100018 | Sterimol/B1: 2.22771 | Sterimol/B2: 2.98327 | Sterimol/B3: 3.97292 | |||
| Sterimol/B4: 8.74829 | Sterimol/L: 15.2021 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 548.451 | Positive charged surface: 351.27 | Negative charged surface: 197.181 | Volume: 303.875 | |||
| Hydrophobic surface: 311.913 | Hydrophilic surface: 236.538 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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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