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| SMILES: | O1C(C(O)C(O)CO)C(NC(=O)C)C(O)CC1(Oc1cc(OC)ccc1)C(=O)[O-] |
| InChI: | InChI=1/C18H25NO10/c1-9(21)19-14-12(22)7-18(17(25)26,29-16(14)15(24)13(23)8-20)28-11-5-3-4-10(6-11)27-2/h3-6,12-16,20,22-24H,7-8H2,1-2H3,(H,19,21)(H,25,26)/p-1/t12-,13-,14+,15-,16+,18-/m1/s1 |
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Potential Energy Epot(MMFF94)=112.064 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 414.387 g/mol | logS: -1.66091 | SlogP: -3.1112 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.364524 | Sterimol/B1: 2.01508 | Sterimol/B2: 2.72084 | Sterimol/B3: 8.25336 | |||
| Sterimol/B4: 8.81009 | Sterimol/L: 14.7282 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 622.507 | Positive charged surface: 394.656 | Negative charged surface: 227.851 | Volume: 358.75 | |||
| Hydrophobic surface: 396.758 | Hydrophilic surface: 225.749 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 8 | 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: 1 | Oprea's lead like rule: 1 | ||||
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