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| SMILES: | OC12C(CC(=O)C(C(=O)N)C1=O)CC1C(C2=O)=C(O)c2c(cccc2O)C1(O)C |
| InChI: | InChI=1/C20H19NO8/c1-19(28)8-3-2-4-10(22)12(8)15(24)13-9(19)5-7-6-11(23)14(18(21)27)17(26)20(7,29)16(13)25/h2-4,7,9,14,22,24,28-29H,5-6H2,1H3,(H2,21,27)/t7-,9-,14-,19-,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=126.462 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 401.371 g/mol | logS: -2.47378 | SlogP: -0.2264 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0796779 | Sterimol/B1: 2.40823 | Sterimol/B2: 2.68216 | Sterimol/B3: 4.71588 | |||
| Sterimol/B4: 6.60334 | Sterimol/L: 16.5281 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 562.872 | Positive charged surface: 345.589 | Negative charged surface: 217.283 | Volume: 331.875 | |||
| Hydrophobic surface: 244.633 | Hydrophilic surface: 318.239 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 8 | Acid groups: 0 | 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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