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| SMILES: | P(OC1CC(OC1CO)n1c2ncnc(N)c2nc1)(OCC1OC(n2c3N=C(NC(=O)c3nc2)N )CC1O)(=O)[O-] |
| InChI: | InChI=1/C20H25N10O9P/c21-16-14-17(24-5-23-16)29(6-25-14)13-2-9(10(3-31)37-13)39-40(34,35)36-4-11-8(32)1-12(38-11)30-7-26-15-18(30)27-20(22)28-19(15)33/h5-13,31-32H,1-4H2,(H,34,35)(H2,21,23,24)(H3,22,27,28,33)/p-1/t8-,9-,10+,11-,12-,13+/m1/s1 |
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Potential Energy Epot(MMFF94)=12.6377 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 579.447 g/mol | logS: -3.25324 | SlogP: -3.086 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0858485 | Sterimol/B1: 2.48556 | Sterimol/B2: 3.10714 | Sterimol/B3: 7.00498 | |||
| Sterimol/B4: 8.35152 | Sterimol/L: 22.1608 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 826.627 | Positive charged surface: 563.487 | Negative charged surface: 263.141 | Volume: 461.75 | |||
| Hydrophobic surface: 329.12 | Hydrophilic surface: 497.507 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 12 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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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