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| SMILES: | P(OCC1OC(N2C=CC(=NC2=O)N)C(O)C1O)(OCC1OC(N2C=C(F)C(=O)NC2=O) CC1O)(=O)[O-] |
| InChI: | InChI=1/C18H23FN5O12P/c19-7-4-24(18(30)22-15(7)28)12-3-8(25)9(35-12)5-33-37(31,32)34-6-10-13(26)14(27)16(36-10)23-2-1-11(20)21-17(23)29/h1-2,4,8-10,12-14,16,25-27H,3,5-6H2,(H,31,32)(H2,20,21,29)(H,22,28,30)/p-1/t8-,9-,10+,12-,13-,14+,16-/m1/s1 |
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Potential Energy Epot(MMFF94)=4.32735 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 550.369 g/mol | logS: -1.55389 | SlogP: -3.8815 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0837322 | Sterimol/B1: 3.81263 | Sterimol/B2: 3.9564 | Sterimol/B3: 5.77732 | |||
| Sterimol/B4: 8.54859 | Sterimol/L: 18.5311 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 771.401 | Positive charged surface: 432.557 | Negative charged surface: 338.843 | Volume: 418.75 | |||
| Hydrophobic surface: 340.413 | Hydrophilic surface: 430.988 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 11 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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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