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| SMILES: | OC12C(CC3C(C1=O)C(=O)c1c(cccc1O)C3(O)C)C(N(C)C)C(=O)/C(=C(\O )/NCNC(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/h5-7,10,12-13,16,18-19,28-29,31-32,37,40-41H,8-9H2,1-4H3,(H,38,39)/b24-17-/t10-,12-,13+,16-,18-,19-,26-,27+/m1/s1 |
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Potential Energy Epot(MMFF94)=277.403 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 575.571 g/mol | logS: -2.27824 | SlogP: -1.5177 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0974655 | Sterimol/B1: 2.83116 | Sterimol/B2: 3.05688 | Sterimol/B3: 6.08313 | |||
| Sterimol/B4: 7.08513 | Sterimol/L: 20.0916 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 752.303 | Positive charged surface: 503.806 | Negative charged surface: 248.497 | Volume: 486.5 | |||
| Hydrophobic surface: 369.102 | Hydrophilic surface: 383.201 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 11 | 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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