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| SMILES: | O1C(OC2C(N)C(O)C(OC)C(N(C(=O)CN)C)C2O)C(N)CCC1C([NH3+])C |
| InChI: | InChI=1/C17H35N5O6/c1-7(19)9-5-4-8(20)17(27-9)28-15-11(21)13(24)16(26-3)12(14(15)25)22(2)10(23)6-18/h7-9,11-17,24-25H,4-6,18-21H2,1-3H3/p+1/t7-,8+,9+,11-,12-,13+,14+,15-,16-,17+/m1/s1 |
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Potential Energy Epot(MMFF94)=128.121 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.504 g/mol | logS: 0.66983 | SlogP: -4.3022 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.26878 | Sterimol/B1: 2.83152 | Sterimol/B2: 2.96596 | Sterimol/B3: 6.46853 | |||
| Sterimol/B4: 7.72268 | Sterimol/L: 15.5516 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 607.107 | Positive charged surface: 516.537 | Negative charged surface: 90.5692 | Volume: 386.625 | |||
| Hydrophobic surface: 393.342 | Hydrophilic surface: 213.765 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 9 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 10 | ||||||
| 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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