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| SMILES: | O1C(OC2C(O)C(N(C(=O)C[NH3+])C)C(OC)CC2[NH3+])C([NH3+])CCC1C( [NH3+])C |
| InChI: | InChI=1/C17H35N5O5/c1-8(19)11-5-4-9(20)17(26-11)27-16-10(21)6-12(25-3)14(15(16)24)22(2)13(23)7-18/h8-12,14-17,24H,4-7,18-21H2,1-3H3/p+4/t8-,9-,10+,11-,12-,14-,15-,16+,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=135.167 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 393.529 g/mol | logS: 0.33869 | SlogP: -5.4234 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.296244 | Sterimol/B1: 2.36875 | Sterimol/B2: 5.3402 | Sterimol/B3: 5.36971 | |||
| Sterimol/B4: 7.41229 | Sterimol/L: 14.3651 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 607.369 | Positive charged surface: 568.135 | Negative charged surface: 39.2348 | Volume: 387.125 | |||
| Hydrophobic surface: 394.492 | Hydrophilic surface: 212.877 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 4 | |||
| Chiral centers: 9 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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