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| SMILES: | OC12C(CC3C(=C1O)C(=O)c1c(cccc1O)C3(O)C)C(N(C)C)C(=O)C(C(=O)N CNC(C(O)C)C(O)=O)C2=O |
| InChI: | InChI=1/C27H33N3O11/c1-10(31)18(25(38)39)28-9-29-24(37)17-21(34)19(30(3)4)13-8-12-16(22(35)27(13,41)23(17)36)20(33)15-11(26(12,2)40)6-5-7-14(15)32/h5-7,10,12-13,17-19,28,31-32,35,40-41H,8-9H2,1-4H3,(H,29,37)(H,38,39)/t10-,12+,13-,17+,18+,19+,26+,27-/m0/s1 |
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Potential Energy Epot(MMFF94)=564.162 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 575.571 g/mol | logS: -1.97671 | SlogP: -1.5177 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.135254 | Sterimol/B1: 4.61193 | Sterimol/B2: 5.07906 | Sterimol/B3: 5.9942 | |||
| Sterimol/B4: 6.72643 | Sterimol/L: 17.3475 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 721.379 | Positive charged surface: 458.487 | Negative charged surface: 262.893 | Volume: 483.625 | |||
| Hydrophobic surface: 346.406 | Hydrophilic surface: 374.973 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 10 | Hydrogen bond acceptors: 13 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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