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| SMILES: | O1C2C3[NH+](CC2)CC=C3COC(=O)C(O)(C)C(CC(O)(C(O)C)C1=O)C |
| InChI: | InChI=1/C18H27NO7/c1-10-8-18(24,11(2)20)16(22)26-13-5-7-19-6-4-12(14(13)19)9-25-15(21)17(10,3)23/h4,10-11,13-14,20,23-24H,5-9H2,1-3H3/p+1/t10-,11-,13-,14-,17+,18+/m1/s1 |
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Potential Energy Epot(MMFF94)=93.8102 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 370.422 g/mol | logS: -2.09619 | SlogP: -2.0587 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.266226 | Sterimol/B1: 2.66041 | Sterimol/B2: 4.92005 | Sterimol/B3: 5.91696 | |||
| Sterimol/B4: 6.04877 | Sterimol/L: 12.1633 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 540.201 | Positive charged surface: 407.878 | Negative charged surface: 132.322 | Volume: 345.5 | |||
| Hydrophobic surface: 314.565 | Hydrophilic surface: 225.636 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| 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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