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| SMILES: | OC12C(C(N(C)C)C(O)=C(C(=O)N)C1=O)C(O)C1C(C2=O)C(=O)c2c(cccc2 O)C1=C |
| InChI: | InChI=1/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-6,10,12,14-15,17,25,27-28,32H,1H2,2-3H3,(H2,23,31)/t10-,12-,14+,15-,17-,22+/m1/s1 |
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Potential Energy Epot(MMFF94)=177.596 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 442.424 g/mol | logS: -2.78004 | SlogP: -1.0647 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.24292 | Sterimol/B1: 3.26444 | Sterimol/B2: 3.45078 | Sterimol/B3: 6.18299 | |||
| Sterimol/B4: 6.87685 | Sterimol/L: 14.1567 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 597.601 | Positive charged surface: 385.754 | Negative charged surface: 211.847 | Volume: 373.75 | |||
| Hydrophobic surface: 288.709 | Hydrophilic surface: 308.892 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 9 | 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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