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| SMILES: | P(OC1C(O)C(OC1n1c2ncnc(N)c2nc1)CO)(OCC1OC(N2C=CC(=NC2=O)N)C( O)C1O)(=O)[O-] |
| InChI: | InChI=1/C19H25N8O11P/c20-9-1-2-26(19(32)25-9)17-13(31)11(29)8(37-17)4-35-39(33,34)38-14-12(30)7(3-28)36-18(14)27-6-24-10-15(21)22-5-23-16(10)27/h1-2,5-8,11-14,17-18,28-31H,3-4H2,(H,33,34)(H2,20,25,32)(H2,21,22,23)/p-1/t7-,8-,11+,12+,13-,14+,17+,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=25.2191 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 571.42 g/mol | logS: -1.85137 | SlogP: -4.6922 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.197203 | Sterimol/B1: 3.20094 | Sterimol/B2: 5.20242 | Sterimol/B3: 6.60603 | |||
| Sterimol/B4: 7.7171 | Sterimol/L: 16.6618 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 780.355 | Positive charged surface: 512.214 | Negative charged surface: 268.141 | Volume: 441.125 | |||
| Hydrophobic surface: 283.524 | Hydrophilic surface: 496.831 | |||||
| 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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