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| SMILES: | O1C(CO)C(O)C(O)C([NH3+])C1OC(CC=C(C)C)C1=CC(=O)c2c(C1=O)c(O) ccc2O |
| InChI: | InChI=1/C22H27NO9/c1-9(2)3-6-14(31-22-18(23)21(30)20(29)15(8-24)32-22)10-7-13(27)16-11(25)4-5-12(26)17(16)19(10)28/h3-5,7,14-15,18,20-22,24-26,29-30H,6,8,23H2,1-2H3/p+1/t14-,15+,18-,20-,21+,22-/m1/s1 |
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Potential Energy Epot(MMFF94)=76.9006 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 450.464 g/mol | logS: -2.66165 | SlogP: -0.8058 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.229893 | Sterimol/B1: 2.85388 | Sterimol/B2: 3.62758 | Sterimol/B3: 5.52745 | |||
| Sterimol/B4: 9.07893 | Sterimol/L: 15.3231 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 651.695 | Positive charged surface: 443.936 | Negative charged surface: 207.759 | Volume: 403.75 | |||
| Hydrophobic surface: 378.151 | Hydrophilic surface: 273.544 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 9 | 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: 1 | Oprea's lead like rule: 0 | ||||
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