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| SMILES: | O1C(CN)C(O)C(O)C(O)C1OC1C(O)C(OC2OC(CO)C(O)C([NH3+])C2O)C(NC (=O)C(O)CC[NH3+])CC1[NH3+] |
| InChI: | InChI=1/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/p+3/t6-,7-,8-,9+,10+,11-,12-,13-,14-,15-,16-,17+,18+,19-,21-,22-/m1/s1 |
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Potential Energy Epot(MMFF94)=143.247 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 588.632 g/mol | logS: 1.98286 | SlogP: -10.5746 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.255083 | Sterimol/B1: 2.64511 | Sterimol/B2: 6.50388 | Sterimol/B3: 7.65664 | |||
| Sterimol/B4: 7.82955 | Sterimol/L: 16.9289 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 824.107 | Positive charged surface: 678.651 | Negative charged surface: 145.456 | Volume: 514.5 | |||
| Hydrophobic surface: 350.394 | Hydrophilic surface: 473.713 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 10 | Hydrogen bond acceptors: 14 | Acid groups: 0 | Basic groups: 3 | |||
| Chiral centers: 16 | ||||||
| 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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