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| SMILES: | O(C(=O)C)C1CC2CCC3C(CC(=O)NC4C3CCC4C(OC(=O)C)C)C2(CC1)C |
| InChI: | InChI=1/C24H37NO5/c1-13(29-14(2)26)18-7-8-20-19-6-5-16-11-17(30-15(3)27)9-10-24(16,4)21(19)12-22(28)25-23(18)20/h13,16-21,23H,5-12H2,1-4H3,(H,25,28)/t13-,16+,17+,18+,19-,20+,21-,23-,24+/m1/s1 |
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Potential Energy Epot(MMFF94)=174.203 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 419.562 g/mol | logS: -4.7246 | SlogP: 3.617 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0789373 | Sterimol/B1: 3.702 | Sterimol/B2: 3.76162 | Sterimol/B3: 4.53894 | |||
| Sterimol/B4: 6.15304 | Sterimol/L: 18.6339 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 655.608 | Positive charged surface: 447.179 | Negative charged surface: 208.429 | Volume: 407.25 | |||
| Hydrophobic surface: 513.248 | Hydrophilic surface: 142.36 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| 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.