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| SMILES: | O1C2C(OC1(C)C)C1OC(OC1OC2C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)[O -])(C)C |
| InChI: | InChI=1/C22H36N2O9/c1-9(2)11(17(25)24-12(10(3)4)19(27)28)23-18(26)15-13-14(31-21(5,6)30-13)16-20(29-15)33-22(7,8)32-16/h9-16,20H,1-8H3,(H,23,26)(H,24,25)(H,27,28)/p-1/t11-,12-,13+,14+,15+,16-,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=111.446 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 471.527 g/mol | logS: -4.11468 | SlogP: -0.5856 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.111051 | Sterimol/B1: 2.92925 | Sterimol/B2: 4.65716 | Sterimol/B3: 5.25263 | |||
| Sterimol/B4: 8.49028 | Sterimol/L: 18.9403 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 747.141 | Positive charged surface: 472.957 | Negative charged surface: 274.184 | Volume: 439.125 | |||
| Hydrophobic surface: 435.131 | Hydrophilic surface: 312.01 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 7 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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