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| SMILES: | O1C(COC(=O)CC)C(OC(=O)CC)C(OC(=O)CC)C1n1c2N=C(NC(=O)c2nc1)NC (=O)CC |
| InChI: | InChI=1/C22H29N5O9/c1-5-12(28)24-22-25-19-16(20(32)26-22)23-10-27(19)21-18(36-15(31)8-4)17(35-14(30)7-3)11(34-21)9-33-13(29)6-2/h10-11,17-18,21H,5-9H2,1-4H3,(H2,24,25,26,28,32)/t11-,17+,18+,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=74.2892 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 507.5 g/mol | logS: -3.61563 | SlogP: 0.7299 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.070886 | Sterimol/B1: 2.33129 | Sterimol/B2: 5.61787 | Sterimol/B3: 5.76251 | |||
| Sterimol/B4: 8.3995 | Sterimol/L: 18.4086 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 767.938 | Positive charged surface: 521.268 | Negative charged surface: 246.671 | Volume: 447.5 | |||
| Hydrophobic surface: 457.618 | Hydrophilic surface: 310.32 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.