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| SMILES: | O(C(=O)C)C1CC2C(=C3CCC(C(CCC(OC)=O)C)C13C)CCC1CC(OC(=O)C)CCC 12C |
| InChI: | InChI=1/C29H44O6/c1-17(7-12-27(32)33-6)23-10-11-24-22-9-8-20-15-21(34-18(2)30)13-14-28(20,4)25(22)16-26(29(23,24)5)35-19(3)31/h17,20-21,23,25-26H,7-16H2,1-6H3/t17-,20+,21+,23+,25-,26-,28-,29+/m0/s1 |
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Potential Energy Epot(MMFF94)=146.851 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 488.665 g/mol | logS: -6.06491 | SlogP: 5.7721 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.148072 | Sterimol/B1: 3.6493 | Sterimol/B2: 3.78178 | Sterimol/B3: 6.0711 | |||
| Sterimol/B4: 7.58896 | Sterimol/L: 18.9588 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 760.876 | Positive charged surface: 544.901 | Negative charged surface: 215.975 | Volume: 487.25 | |||
| Hydrophobic surface: 619.277 | Hydrophilic surface: 141.599 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.