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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(NCCNc3ncnc4n(cnc34)C3OC(CO)C(O) C3[O-])c2nc1 |
| InChI: | InChI=1/C22H26N10O8/c33-3-9-13(35)15(37)21(39-9)31-7-29-11-17(25-5-27-19(11)31)23-1-2-24-18-12-20(28-6-26-18)32(8-30-12)22-16(38)14(36)10(4-34)40-22/h5-10,13-16,21-22,33-36H,1-4H2,(H,23,25,27)(H,24,26,28)/q-2/t9-,10-,13+,14+,15-,16+,21-,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=120.797 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 558.512 g/mol | logS: -2.62902 | SlogP: -2.2196 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0264088 | Sterimol/B1: 2.55461 | Sterimol/B2: 3.07439 | Sterimol/B3: 5.11883 | |||
| Sterimol/B4: 8.35698 | Sterimol/L: 25.4329 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 832.132 | Positive charged surface: 599.406 | Negative charged surface: 232.726 | Volume: 465.375 | |||
| Hydrophobic surface: 390.562 | Hydrophilic surface: 441.57 | |||||
| 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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