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| SMILES: | OC12C(C(N(C)C)C(=O)C(C(=O)N)=C1O)C(O)C1C(C2=O)=C(O)c2c(cccc2 O)C1(O)C |
| InChI: | InChI=1/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=182.905 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 460.439 g/mol | logS: -2.1871 | SlogP: -1.0887 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.199361 | Sterimol/B1: 2.68777 | Sterimol/B2: 2.72708 | Sterimol/B3: 5.89965 | |||
| Sterimol/B4: 7.13964 | Sterimol/L: 15.597 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 622.623 | Positive charged surface: 417.658 | Negative charged surface: 204.965 | Volume: 386 | |||
| Hydrophobic surface: 291.92 | Hydrophilic surface: 330.703 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 9 | Hydrogen bond acceptors: 10 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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