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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(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/h4-6,12-14,17,25,28-29,31-33H,23H2,1-3H3/b20-11-/t12-,13-,14+,17+,21-,22+/m1/s1 |
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Potential Energy Epot(MMFF94)=202.752 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 460.439 g/mol | logS: -1.98721 | SlogP: -0.9321 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.197879 | Sterimol/B1: 3.31094 | Sterimol/B2: 3.73652 | Sterimol/B3: 5.11732 | |||
| Sterimol/B4: 7.20826 | Sterimol/L: 15.4358 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 598.789 | Positive charged surface: 423.95 | Negative charged surface: 174.839 | Volume: 384.75 | |||
| Hydrophobic surface: 286.38 | Hydrophilic surface: 312.409 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 10 | 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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