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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(cccc2 O)C1C |
| InChI: | InChI=1/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,12,14-15,17,25,27-28,32H,1-3H3,(H2,23,31)/t7-,10+,12-,14+,15-,17-,22-/m1/s1 |
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Potential Energy Epot(MMFF94)=151.685 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 444.44 g/mol | logS: -2.85731 | SlogP: -0.9744 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.183234 | Sterimol/B1: 2.67943 | Sterimol/B2: 2.76329 | Sterimol/B3: 6.21145 | |||
| Sterimol/B4: 6.87618 | Sterimol/L: 15.7016 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 605.783 | Positive charged surface: 396.854 | Negative charged surface: 208.928 | Volume: 379.5 | |||
| Hydrophobic surface: 304.038 | Hydrophilic surface: 301.745 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 9 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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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