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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(c ccc2O)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/h4-6,10,12-14,17,25,28,31-33H,23H2,1-3H3/b20-11-/t10-,12-,13+,14+,17+,21+,22-/m1/s1 |
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Potential Energy Epot(MMFF94)=276.89 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 460.439 g/mol | logS: -2.2054 | SlogP: -1.5589 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.12162 | Sterimol/B1: 2.44767 | Sterimol/B2: 3.55264 | Sterimol/B3: 4.83396 | |||
| Sterimol/B4: 7.54405 | Sterimol/L: 16.1011 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 574.94 | Positive charged surface: 391.074 | Negative charged surface: 183.866 | Volume: 377.625 | |||
| Hydrophobic surface: 264.437 | Hydrophilic surface: 310.503 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 8 | Hydrogen bond acceptors: 10 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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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