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| SMILES: | O1C(CO)C(O)C(O)C(NC)C1OC1C(O)(C=O)C(OC1OC1C(NC(N)=N)C(O)C(NC (=[NH2+])N)C(O)C1O)C |
| InChI: | InChI=1/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/p+1/t5-,6+,7+,8-,9-,10-,11-,12+,13+,14+,15-,16-,17-,18+,21-/m1/s1 |
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Potential Energy Epot(MMFF94)=10.6806 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 582.588 g/mol | logS: 0.30531 | SlogP: -9.56143 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.1714 | Sterimol/B1: 2.05615 | Sterimol/B2: 4.76252 | Sterimol/B3: 4.789 | |||
| Sterimol/B4: 10.7708 | Sterimol/L: 16.1648 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 766.17 | Positive charged surface: 573.167 | Negative charged surface: 193.003 | Volume: 496.625 | |||
| Hydrophobic surface: 302.302 | Hydrophilic surface: 463.868 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 11 | Hydrogen bond acceptors: 14 | Acid groups: 0 | Basic groups: 3 | |||
| Chiral centers: 15 | ||||||
| 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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