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| SMILES: | O1C(OC2C(O)C(OC3OCC(O)(C)C(NC)C3O)C([NH3+])CC2N)C([NH3+])CCC 1C[NH3+] |
| InChI: | InChI=1/C19H39N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h8-18,24-27H,3-7,20-23H2,1-2H3/p+3/t8-,9-,10+,11-,12+,13-,14+,15-,16+,17-,18-,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=109.02 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 452.573 g/mol | logS: 0.84681 | SlogP: -6.1271 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.233981 | Sterimol/B1: 4.47159 | Sterimol/B2: 4.93235 | Sterimol/B3: 5.33647 | |||
| Sterimol/B4: 7.07873 | Sterimol/L: 14.3509 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 655.818 | Positive charged surface: 594.732 | Negative charged surface: 61.0857 | Volume: 425.625 | |||
| Hydrophobic surface: 412.135 | Hydrophilic surface: 243.683 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 9 | Acid groups: 0 | Basic groups: 3 | |||
| Chiral centers: 12 | ||||||
| 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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