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| SMILES: | O1C2C(OC3OC(CC([NH3+])C13O)C)C(O)C(NC)C(O)C2NC |
| InChI: | InChI=1/C14H27N3O6/c1-5-4-6(15)14(20)13(21-5)22-12-10(19)7(16-2)9(18)8(17-3)11(12)23-14/h5-13,16-20H,4,15H2,1-3H3/p+1/t5-,6+,7-,8+,9+,10-,11+,12-,13+,14-/m1/s1 |
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Potential Energy Epot(MMFF94)=107.092 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 334.393 g/mol | logS: 0.47612 | SlogP: -3.8842 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.129418 | Sterimol/B1: 3.2605 | Sterimol/B2: 3.79748 | Sterimol/B3: 3.9716 | |||
| Sterimol/B4: 7.46056 | Sterimol/L: 13.4902 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 537.214 | Positive charged surface: 453.988 | Negative charged surface: 83.2256 | Volume: 307.5 | |||
| Hydrophobic surface: 346.254 | Hydrophilic surface: 190.96 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 1 | |||
| 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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