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| SMILES: | O1C(OC2OC(CNC(=O)NC)C(O)C(O)C2O)(CO)C([O-])C(O)C1CNC(=O)NC |
| InChI: | InChI=1/C16H29N4O11/c1-17-14(27)19-3-6-8(22)10(24)11(25)13(29-6)31-16(5-21)12(26)9(23)7(30-16)4-20-15(28)18-2/h6-13,21-25H,3-5H2,1-2H3,(H2,17,19,27)(H2,18,20,28)/q-1/t6-,7-,8+,9+,10-,11-,12+,13-,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=22.779 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 453.425 g/mol | logS: 0.86331 | SlogP: -5.084 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.318423 | Sterimol/B1: 2.70756 | Sterimol/B2: 4.32267 | Sterimol/B3: 6.31537 | |||
| Sterimol/B4: 6.77156 | Sterimol/L: 14.1848 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 575.987 | Positive charged surface: 424.402 | Negative charged surface: 151.585 | Volume: 379.875 | |||
| Hydrophobic surface: 339.985 | Hydrophilic surface: 236.002 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 9 | Hydrogen bond acceptors: 10 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| 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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