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| SMILES: | O1C(C[NH3+])C(O)C(OC)C(N)C1OC1C(O)C(O)C([NH3+])CC1[NH3+] |
| InChI: | InChI=1/C13H28N4O6/c1-21-12-7(17)13(22-6(3-14)9(12)19)23-11-5(16)2-4(15)8(18)10(11)20/h4-13,18-20H,2-3,14-17H2,1H3/p+3/t4-,5+,6+,7+,8-,9-,10-,11+,12-,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=105.728 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 339.413 g/mol | logS: 1.51671 | SlogP: -6.6119 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.149303 | Sterimol/B1: 2.29497 | Sterimol/B2: 3.31024 | Sterimol/B3: 4.51548 | |||
| Sterimol/B4: 8.18271 | Sterimol/L: 13.4272 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 550.863 | Positive charged surface: 489.765 | Negative charged surface: 61.0983 | Volume: 312.75 | |||
| Hydrophobic surface: 253.205 | Hydrophilic surface: 297.658 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 3 | |||
| Chiral centers: 10 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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