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| SMILES: | P1(OC2C(OC(n3c4ncnc(NC(=O)CCC(=O)[O-])c4nc3)C2OC(=O)CCC(=O)[ O-])CO1)(=O)[O-] |
| InChI: | InChI=1/C18H20N5O12P/c24-9(1-2-10(25)26)22-16-13-17(20-6-19-16)23(7-21-13)18-15(34-12(29)4-3-11(27)28)14-8(33-18)5-32-36(30,31)35-14/h6-8,14-15,18H,1-5H2,(H,25,26)(H,27,28)(H,30,31)(H,19,20,22,24)/p-3/t8-,14-,15+,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=21.2089 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 526.331 g/mol | logS: -2.65052 | SlogP: -4.4567 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.10886 | Sterimol/B1: 2.54184 | Sterimol/B2: 4.44738 | Sterimol/B3: 7.81155 | |||
| Sterimol/B4: 8.14343 | Sterimol/L: 20.6463 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 735.244 | Positive charged surface: 394.168 | Negative charged surface: 341.076 | Volume: 400.75 | |||
| Hydrophobic surface: 263.371 | Hydrophilic surface: 471.873 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 8 | Acid groups: 6 | 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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