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| SMILES: | O1C2C(OC1(C)C)C1OC(OC1OC2C(=O)NCCC(=O)[O-])(C)C |
| InChI: | InChI=1/C15H23NO8/c1-14(2)21-8-9(22-14)11-13(24-15(3,4)23-11)20-10(8)12(19)16-6-5-7(17)18/h8-11,13H,5-6H2,1-4H3,(H,16,19)(H,17,18)/p-1/t8-,9+,10-,11-,13+/m1/s1 |
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Potential Energy Epot(MMFF94)=55.6642 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 344.34 g/mol | logS: -2.36253 | SlogP: -1.3609 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.107587 | Sterimol/B1: 2.35067 | Sterimol/B2: 3.41329 | Sterimol/B3: 4.37888 | |||
| Sterimol/B4: 8.81579 | Sterimol/L: 15.4097 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 572.232 | Positive charged surface: 355.556 | Negative charged surface: 216.677 | Volume: 303.75 | |||
| Hydrophobic surface: 299.521 | Hydrophilic surface: 272.711 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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