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| SMILES: | O1C(OC2C(NC)C(O)C(OC)CC2O)C([NH3+])CCC1C([NH3+])C |
| InChI: | InChI=1/C15H31N3O5/c1-7(16)10-5-4-8(17)15(22-10)23-14-9(19)6-11(21-3)13(20)12(14)18-2/h7-15,18-20H,4-6,16-17H2,1-3H3/p+2/t7-,8-,9+,10+,11-,12-,13-,14+,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=89.5379 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 335.445 g/mol | logS: 0.17481 | SlogP: -3.1539 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.168936 | Sterimol/B1: 3.16243 | Sterimol/B2: 4.0797 | Sterimol/B3: 4.85036 | |||
| Sterimol/B4: 7.3673 | Sterimol/L: 14.3498 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 558.355 | Positive charged surface: 500.319 | Negative charged surface: 58.0365 | Volume: 328.875 | |||
| Hydrophobic surface: 381.049 | Hydrophilic surface: 177.306 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 2 | |||
| 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: 1 | ||||
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