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| SMILES: | P(OC1CC(OC1CO)N1C=C(C)C(=O)NC1=O)(OCC1OC(n2c3ncnc(N)c3nc2)CC 1O)(=O)[O-] |
| InChI: | InChI=1/C20H26N7O10P/c1-9-4-26(20(31)25-19(9)30)15-3-11(12(5-28)35-15)37-38(32,33)34-6-13-10(29)2-14(36-13)27-8-24-16-17(21)22-7-23-18(16)27/h4,7-8,10-15,28-29H,2-3,5-6H2,1H3,(H,32,33)(H2,21,22,23)(H,25,30,31)/p-1/t10-,11-,12+,13-,14-,15-/m1/s1 |
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Potential Energy Epot(MMFF94)=5.45266 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 554.433 g/mol | logS: -2.47618 | SlogP: -2.4847 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0872638 | Sterimol/B1: 3.38785 | Sterimol/B2: 3.73328 | Sterimol/B3: 6.86983 | |||
| Sterimol/B4: 7.05564 | Sterimol/L: 21.8674 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 805.922 | Positive charged surface: 531.981 | Negative charged surface: 273.942 | Volume: 448.875 | |||
| Hydrophobic surface: 386.289 | Hydrophilic surface: 419.633 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 11 | 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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