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| SMILES: | O1C(C(O)C(O)CO)C(NC(=O)C)C(O)CC1(Oc1cc2OC(=O)C=C(c2cc1)C)C(= O)[O-] |
| InChI: | InChI=1/C21H25NO11/c1-9-5-16(27)31-15-6-11(3-4-12(9)15)32-21(20(29)30)7-13(25)17(22-10(2)24)19(33-21)18(28)14(26)8-23/h3-6,13-14,17-19,23,25-26,28H,7-8H2,1-2H3,(H,22,24)(H,29,30)/p-1/t13-,14+,17-,18+,19+,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=128.641 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 466.419 g/mol | logS: -3.32705 | SlogP: -2.7975 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.107396 | Sterimol/B1: 3.34343 | Sterimol/B2: 5.28968 | Sterimol/B3: 5.46001 | |||
| Sterimol/B4: 6.02704 | Sterimol/L: 17.6166 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 661.233 | Positive charged surface: 369.134 | Negative charged surface: 292.099 | Volume: 399.375 | |||
| Hydrophobic surface: 385.47 | Hydrophilic surface: 275.763 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 8 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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