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| SMILES: | P(OCC1OC(N2C=CC(NC2=O)N)CC1)(OCOC(=O)C(C)(C)C)(=O)[O-] |
| InChI: | InChI=1/C15H26N3O8P/c1-15(2,3)13(19)23-9-25-27(21,22)24-8-10-4-5-12(26-10)18-7-6-11(16)17-14(18)20/h6-7,10-12H,4-5,8-9,16H2,1-3H3,(H,17,20)(H,21,22)/p-1/t10-,11-,12-/m1/s1 |
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Potential Energy Epot(MMFF94)=-64.4706 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.352 g/mol | logS: -0.79567 | SlogP: -0.7066 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0459915 | Sterimol/B1: 2.30446 | Sterimol/B2: 4.75343 | Sterimol/B3: 4.91325 | |||
| Sterimol/B4: 7.39729 | Sterimol/L: 17.2042 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 681.528 | Positive charged surface: 446.649 | Negative charged surface: 234.879 | Volume: 349.875 | |||
| Hydrophobic surface: 369.057 | Hydrophilic surface: 312.471 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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