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| SMILES: | O1C(OC2C([NH3+])C(O)C(OC)C(NC)C2O)C([NH3+])CCC1C([NH3+])C |
| InChI: | InChI=1/C15H32N4O5/c1-6(16)8-5-4-7(17)15(23-8)24-13-9(18)11(20)14(22-3)10(19-2)12(13)21/h6-15,19-21H,4-5,16-18H2,1-3H3/p+3/t6-,7-,8+,9+,10+,11-,12-,13+,14+,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=116.357 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 351.468 g/mol | logS: 0.70961 | SlogP: -4.9335 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.133559 | Sterimol/B1: 2.56434 | Sterimol/B2: 2.87168 | Sterimol/B3: 4.89307 | |||
| Sterimol/B4: 8.19457 | Sterimol/L: 14.0335 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 581.801 | Positive charged surface: 525.863 | Negative charged surface: 55.9382 | Volume: 345 | |||
| Hydrophobic surface: 339.631 | Hydrophilic surface: 242.17 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | 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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