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| SMILES: | P1(OC2C(OC(n3c4ncnc(NC(=O)CCC)c4nc3O)C2OC(=O)CCC)CO1)(=O)[O- ] |
| InChI: | InChI=1/C18H24N5O9P/c1-3-5-10(24)21-15-12-16(20-8-19-15)23(18(26)22-12)17-14(31-11(25)6-4-2)13-9(30-17)7-29-33(27,28)32-13/h8-9,13-14,17H,3-7H2,1-2H3,(H,22,26)(H,27,28)(H,19,20,21,24)/p-1/t9-,13-,14+,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=2.52545 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 484.382 g/mol | logS: -4.29875 | SlogP: -0.2111 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.104779 | Sterimol/B1: 3.32873 | Sterimol/B2: 3.83889 | Sterimol/B3: 6.80673 | |||
| Sterimol/B4: 8.55383 | Sterimol/L: 20.2098 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 723.023 | Positive charged surface: 474.845 | Negative charged surface: 248.179 | Volume: 400 | |||
| Hydrophobic surface: 368.843 | Hydrophilic surface: 354.18 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 9 | Acid groups: 2 | 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: 0 | ||||
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