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| SMILES: | O1c2cc(ccc2OC1)CNC(=O)CC1C2(C(CCC1O)C(CO)(C)C(O)CC2)C |
| InChI: | InChI=1/C23H33NO6/c1-22-8-7-20(27)23(2,12-25)19(22)6-4-16(26)15(22)10-21(28)24-11-14-3-5-17-18(9-14)30-13-29-17/h3,5,9,15-16,19-20,25-27H,4,6-8,10-13H2,1-2H3,(H,24,28)/t15-,16-,19+,20-,22+,23+/m1/s1 |
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Potential Energy Epot(MMFF94)=204.765 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 419.518 g/mol | logS: -2.88748 | SlogP: 2.2347 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0715689 | Sterimol/B1: 2.85539 | Sterimol/B2: 4.71085 | Sterimol/B3: 5.21918 | |||
| Sterimol/B4: 5.4084 | Sterimol/L: 19.5088 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 661.843 | Positive charged surface: 492.365 | Negative charged surface: 169.478 | Volume: 391.375 | |||
| Hydrophobic surface: 424.597 | Hydrophilic surface: 237.246 | |||||
| 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.