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| SMILES: | O(C)c1cc(ccc1OC)CCNC(=O)CC1C2(C(CCC1O)C(CO)(C)C(O)CC2)C |
| InChI: | InChI=1/C25H39NO6/c1-24-11-9-22(29)25(2,15-27)21(24)8-6-18(28)17(24)14-23(30)26-12-10-16-5-7-19(31-3)20(13-16)32-4/h5,7,13,17-18,21-22,27-29H,6,8-12,14-15H2,1-4H3,(H,26,30)/t17-,18-,21+,22-,24+,25+/m1/s1 |
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Potential Energy Epot(MMFF94)=231.516 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 449.588 g/mol | logS: -3.09461 | SlogP: 2.29927 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0486571 | Sterimol/B1: 2.36511 | Sterimol/B2: 4.23336 | Sterimol/B3: 5.46865 | |||
| Sterimol/B4: 5.70139 | Sterimol/L: 21.4563 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 737.039 | Positive charged surface: 587.465 | Negative charged surface: 149.574 | Volume: 439.875 | |||
| Hydrophobic surface: 541.765 | Hydrophilic surface: 195.274 | |||||
| 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.