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| SMILES: | P(OC1C(O)C(OC1CO)N1C=CC(=O)NC1=O)(OCC1OC(N2C=CC(=NC2=O)N)C(O )C1O)(=O)[O-] |
| InChI: | InChI=1/C18H24N5O13P/c19-9-1-3-22(17(29)20-9)15-12(27)11(26)8(35-15)6-33-37(31,32)36-14-7(5-24)34-16(13(14)28)23-4-2-10(25)21-18(23)30/h1-4,7-8,11-16,24,26-28H,5-6H2,(H,31,32)(H2,19,20,29)(H,21,25,30)/p-1/t7-,8-,11+,12-,13+,14+,15-,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=2.65258 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 548.378 g/mol | logS: -0.76034 | SlogP: -5.3168 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0584576 | Sterimol/B1: 3.01955 | Sterimol/B2: 3.41844 | Sterimol/B3: 5.20818 | |||
| Sterimol/B4: 8.14782 | Sterimol/L: 20.3999 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 753.525 | Positive charged surface: 432.15 | Negative charged surface: 321.375 | Volume: 424.625 | |||
| Hydrophobic surface: 280.597 | Hydrophilic surface: 472.928 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 12 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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