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| SMILES: | O1C(OC(C(O)C(NC(=O)CC)C=O)C(O)CO)C(O)C(O)C=C1C(=O)[O-] |
| InChI: | InChI=1/C15H23NO11/c1-2-10(21)16-6(4-17)11(22)13(8(20)5-18)27-15-12(23)7(19)3-9(26-15)14(24)25/h3-4,6-8,11-13,15,18-20,22-23H,2,5H2,1H3,(H,16,21)(H,24,25)/p-1/t6-,7-,8-,11+,12-,13-,15-/m1/s1 |
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Potential Energy Epot(MMFF94)=76.4641 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 392.337 g/mol | logS: -0.01282 | SlogP: -5.1087 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.372875 | Sterimol/B1: 2.01867 | Sterimol/B2: 3.29319 | Sterimol/B3: 5.65947 | |||
| Sterimol/B4: 9.50404 | Sterimol/L: 11.8768 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 581.055 | Positive charged surface: 364.859 | Negative charged surface: 216.195 | Volume: 331.875 | |||
| Hydrophobic surface: 212.935 | Hydrophilic surface: 368.12 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 9 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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