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| SMILES: | O1C(OC2C(O)C(OC3OCC(O)(C)C([NH2+]C)C3[O-])C([NH3+])CC2N)C([N H3+])CCC1C[NH3+] |
| InChI: | InChI=1/C19H38N5O7/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/h8-18,24-25,27H,3-7,20-23H2,1-2H3/q-1/p+4/t8-,9-,10+,11-,12+,13-,14+,15-,16+,17-,18-,19+/m1/s1 |
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Potential Energy Epot(MMFF94)=72.5618 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 452.573 g/mol | logS: 0.79968 | SlogP: -6.7151 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.171121 | Sterimol/B1: 2.58629 | Sterimol/B2: 5.6073 | Sterimol/B3: 6.29187 | |||
| Sterimol/B4: 6.6494 | Sterimol/L: 15.5783 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 678.586 | Positive charged surface: 601.736 | Negative charged surface: 76.8505 | Volume: 427.5 | |||
| Hydrophobic surface: 375.283 | Hydrophilic surface: 303.303 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | Acid groups: 1 | Basic groups: 4 | |||
| 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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