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| SMILES: | O1C(OC2C(O)C(OC3OCC(O)(C)C(NC)C3O)C([NH3+])CC2N)C([NH3+])CCC 1C([NH2+]C)C |
| InChI: | InChI=1/C21H43N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20/h9-20,25-29H,5-8,22-24H2,1-4H3/p+3/t9-,10-,11+,12-,13+,14+,15+,16+,17-,18-,19-,20+,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=131.063 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 480.627 g/mol | logS: 0.44402 | SlogP: -5.7873 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.458337 | Sterimol/B1: 2.19712 | Sterimol/B2: 5.16091 | Sterimol/B3: 5.46771 | |||
| Sterimol/B4: 11.3639 | Sterimol/L: 14.0327 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 662.704 | Positive charged surface: 584.772 | Negative charged surface: 77.9317 | Volume: 462.5 | |||
| Hydrophobic surface: 422.736 | Hydrophilic surface: 239.968 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 9 | Acid groups: 0 | Basic groups: 3 | |||
| Chiral centers: 13 | ||||||
| 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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