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| SMILES: | O(C)c1cc(ccc1OC)CNC(=O)CC1C2(C(CCC1O)C(CO)(C)C(O)CC2)C |
| InChI: | InChI=1/C24H37NO6/c1-23-10-9-21(28)24(2,14-26)20(23)8-6-17(27)16(23)12-22(29)25-13-15-5-7-18(30-3)19(11-15)31-4/h5,7,11,16-17,20-21,26-28H,6,8-10,12-14H2,1-4H3,(H,25,29)/t16-,17-,20+,21-,23+,24+/m1/s1 |
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Potential Energy Epot(MMFF94)=223.613 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 435.561 g/mol | logS: -3.03314 | SlogP: 2.5232 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0696379 | Sterimol/B1: 3.0518 | Sterimol/B2: 4.73713 | Sterimol/B3: 5.1601 | |||
| Sterimol/B4: 5.37369 | Sterimol/L: 19.9531 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 707.168 | Positive charged surface: 563.189 | Negative charged surface: 143.979 | Volume: 422.625 | |||
| Hydrophobic surface: 508.5 | Hydrophilic surface: 198.668 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.