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| SMILES: | OC12C(C(N(C)C)C(=O)C(C(=O)N)C1=O)C(O)C1C(C2O)C(=O)c2c(cccc2O )C1C |
| InChI: | InChI=1/C22H26N2O8/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/h4-7,10,12-15,17,19,25,27,29,32H,1-3H3,(H2,23,31)/t7-,10-,12-,13-,14-,15-,17-,19+,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=652.258 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 446.456 g/mol | logS: -2.22176 | SlogP: -1.8094 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.298439 | Sterimol/B1: 2.37981 | Sterimol/B2: 3.3749 | Sterimol/B3: 6.23008 | |||
| Sterimol/B4: 6.7709 | Sterimol/L: 13.7388 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 563.14 | Positive charged surface: 389.462 | Negative charged surface: 173.678 | Volume: 368.125 | |||
| Hydrophobic surface: 319.606 | Hydrophilic surface: 243.534 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 9 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| 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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