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| SMILES: | P(OC1OC(C)C(O)C(O)C1O)(O)(=O)NC(CC(C)C)C(=O)NC(Cc1c2c([nH]c1 )cccc2)C(=O)[O-] |
| InChI: | InChI=1/C23H34N3O10P/c1-11(2)8-16(26-37(33,34)36-23-20(29)19(28)18(27)12(3)35-23)21(30)25-17(22(31)32)9-13-10-24-15-7-5-4-6-14(13)15/h4-7,10-12,16-20,23-24,27-29H,8-9H2,1-3H3,(H,25,30)(H,31,32)(H2,26,33,34)/p-1/t12-,16-,17-,18+,19-,20-,23-/m0/s1 |
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Potential Energy Epot(MMFF94)=18.5419 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 542.502 g/mol | logS: -2.96284 | SlogP: -2.17633 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.311554 | Sterimol/B1: 2.11652 | Sterimol/B2: 5.56851 | Sterimol/B3: 6.68292 | |||
| Sterimol/B4: 9.08618 | Sterimol/L: 15.7948 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 690.362 | Positive charged surface: 404.939 | Negative charged surface: 282.657 | Volume: 481.125 | |||
| Hydrophobic surface: 353.871 | Hydrophilic surface: 336.491 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 8 | Hydrogen bond acceptors: 8 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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