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| SMILES: | O1C2C3[NH+](CC(O)C3COC(=O)C(O)(C)C(O)(C)C(C(C)C)C1=O)CC2 |
| InChI: | InChI=1/C18H29NO7/c1-9(2)13-15(21)26-12-5-6-19-7-11(20)10(14(12)19)8-25-16(22)18(4,24)17(13,3)23/h9-14,20,23-24H,5-8H2,1-4H3/p+1/t10-,11+,12+,13+,14+,17-,18+/m0/s1 |
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Potential Energy Epot(MMFF94)=120.912 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 372.438 g/mol | logS: -2.16593 | SlogP: -2.1229 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.183057 | Sterimol/B1: 3.70411 | Sterimol/B2: 3.80108 | Sterimol/B3: 3.92303 | |||
| Sterimol/B4: 7.10469 | Sterimol/L: 13.3575 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 534.234 | Positive charged surface: 401.452 | Negative charged surface: 132.783 | Volume: 347.125 | |||
| Hydrophobic surface: 317.71 | Hydrophilic surface: 216.524 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 7 | ||||||
| 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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