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| SMILES: | O1C(COC(=O)C(NC(OC(C)(C)C)=O)CC(C)C)C(O)C(O)C(O)C1O |
| InChI: | InChI=1/C17H31NO9/c1-8(2)6-9(18-16(24)27-17(3,4)5)14(22)25-7-10-11(19)12(20)13(21)15(23)26-10/h8-13,15,19-21,23H,6-7H2,1-5H3,(H,18,24)/t9-,10+,11+,12+,13+,15-/m1/s1 |
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Potential Energy Epot(MMFF94)=107.732 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 393.433 g/mol | logS: -2.1512 | SlogP: -0.7311 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0502103 | Sterimol/B1: 2.17483 | Sterimol/B2: 3.30095 | Sterimol/B3: 4.7467 | |||
| Sterimol/B4: 7.04861 | Sterimol/L: 18.7068 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 670.739 | Positive charged surface: 492.51 | Negative charged surface: 178.229 | Volume: 362.375 | |||
| Hydrophobic surface: 349.611 | Hydrophilic surface: 321.128 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.