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| SMILES: | P(OC1C(O)C(OC1n1c2ncnc(N)c2nc1)CO)(OCC1OC(N2C=CC(=O)NC2=O)C( O)C1O)(=O)[O-] |
| InChI: | InChI=1/C19H24N7O12P/c20-15-10-16(22-5-21-15)26(6-23-10)18-14(12(30)7(3-27)36-18)38-39(33,34)35-4-8-11(29)13(31)17(37-8)25-2-1-9(28)24-19(25)32/h1-2,5-8,11-14,17-18,27,29-31H,3-4H2,(H,33,34)(H2,20,21,22)(H,24,28,32)/p-1/t7-,8-,11+,12+,13-,14+,17+,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=17.9635 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 572.404 g/mol | logS: -1.65061 | SlogP: -4.9332 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.168718 | Sterimol/B1: 3.14857 | Sterimol/B2: 5.2525 | Sterimol/B3: 6.79151 | |||
| Sterimol/B4: 7.68108 | Sterimol/L: 16.7497 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 771.03 | Positive charged surface: 487.691 | Negative charged surface: 283.339 | Volume: 442.5 | |||
| Hydrophobic surface: 283.719 | Hydrophilic surface: 487.311 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 13 | 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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