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| SMILES: | O1C(C)C(O)C([NH+](C)C)CC1c1ccc2c(c1O)C(=O)C1=C(C3OC(=O)CC3OC 1C)C2=O |
| InChI: | InChI=1/C24H27NO8/c1-9-17-19(24-15(31-9)8-16(26)33-24)22(29)12-6-5-11(21(28)18(12)23(17)30)14-7-13(25(3)4)20(27)10(2)32-14/h5-6,9-10,13-15,20,24,27-28H,7-8H2,1-4H3/p+1/t9-,10+,13-,14-,15-,20-,24+/m1/s1 |
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Potential Energy Epot(MMFF94)=72.2419 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 458.487 g/mol | logS: -3.82919 | SlogP: -0.01 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.101135 | Sterimol/B1: 2.48028 | Sterimol/B2: 2.63571 | Sterimol/B3: 7.04487 | |||
| Sterimol/B4: 7.11186 | Sterimol/L: 18.2582 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 694.309 | Positive charged surface: 491.188 | Negative charged surface: 203.121 | Volume: 413.75 | |||
| Hydrophobic surface: 412.601 | Hydrophilic surface: 281.708 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 1 | |||
| 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: 0 | ||||
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