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| SMILES: | OC12C(CC3C(=C1O)C(=O)c1c(cccc1O)C3(O)C)C(N(C)C)C(=O)C(C(=O)N CNC(C(O)C(O)C(O)CO)C=O)C2=O |
| InChI: | InChI=1/C29H37N3O13/c1-28(44)11-5-4-6-15(35)17(11)23(39)18-12(28)7-13-20(32(2)3)24(40)19(26(42)29(13,45)25(18)41)27(43)31-10-30-14(8-33)21(37)22(38)16(36)9-34/h4-6,8,12-14,16,19-22,30,34-38,41,44-45H,7,9-10H2,1-3H3,(H,31,43)/t12-,13-,14-,16+,19-,20-,21-,22+,28+,29-/m0/s1 |
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Potential Energy Epot(MMFF94)=226.123 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 635.623 g/mol | logS: -1.07859 | SlogP: -3.7092 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0585782 | Sterimol/B1: 2.85682 | Sterimol/B2: 3.53979 | Sterimol/B3: 5.04772 | |||
| Sterimol/B4: 7.95657 | Sterimol/L: 21.9698 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 825.241 | Positive charged surface: 550.947 | Negative charged surface: 274.294 | Volume: 542.5 | |||
| Hydrophobic surface: 374.491 | Hydrophilic surface: 450.75 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 11 | Hydrogen bond acceptors: 15 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 10 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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