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| SMILES: | P(Oc1ccc(N)cc1)(OCC1OC(N2C=C(F)C(=O)NC2=O)CC1O)(O)=O |
| InChI: | InChI=1/C15H17FN3O8P/c16-10-6-19(15(22)18-14(10)21)13-5-11(20)12(26-13)7-25-28(23,24)27-9-3-1-8(17)2-4-9/h1-4,6,11-13,20H,5,7,17H2,(H,23,24)(H,18,21,22)/t11-,12-,13-/m1/s1 |
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Potential Energy Epot(MMFF94)=29.9942 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 417.286 g/mol | logS: -2.22092 | SlogP: -0.3581 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0502249 | Sterimol/B1: 3.36478 | Sterimol/B2: 3.85983 | Sterimol/B3: 4.13245 | |||
| Sterimol/B4: 6.85234 | Sterimol/L: 18.4361 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 636.338 | Positive charged surface: 374.333 | Negative charged surface: 262.006 | Volume: 326.25 | |||
| Hydrophobic surface: 330.555 | Hydrophilic surface: 305.783 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.