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| SMILES: | O1C(CO)C(O)C(O)C(NC(=O)C(NC(=O)C(NC(=O)C([NH3+])C)CC(C)C)C)C 1O |
| InChI: | InChI=1/C18H34N4O8/c1-7(2)5-10(21-15(26)8(3)19)17(28)20-9(4)16(27)22-12-14(25)13(24)11(6-23)30-18(12)29/h7-14,18,23-25,29H,5-6,19H2,1-4H3,(H,20,28)(H,21,26)(H,22,27)/p+1/t8-,9+,10-,11+,12-,13-,14+,18+/m1/s1 |
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Potential Energy Epot(MMFF94)=75.9406 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 435.498 g/mol | logS: -1.35111 | SlogP: -4.4315 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0652824 | Sterimol/B1: 2.39042 | Sterimol/B2: 3.11793 | Sterimol/B3: 5.58651 | |||
| Sterimol/B4: 8.36396 | Sterimol/L: 19.3227 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 727.137 | Positive charged surface: 533.717 | Negative charged surface: 193.42 | Volume: 404.625 | |||
| Hydrophobic surface: 364.958 | Hydrophilic surface: 362.179 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 8 | ||||||
| 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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