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| SMILES: | O(C(=O)c1ccccc1)C1CCC2C3C(CCC12C)C1(C(CC(OC(=O)C)CC1)CC3=O)C |
| InChI: | InChI=1/C28H36O5/c1-17(29)32-20-11-13-27(2)19(15-20)16-23(30)25-21-9-10-24(28(21,3)14-12-22(25)27)33-26(31)18-7-5-4-6-8-18/h4-8,19-22,24-25H,9-16H2,1-3H3/t19-,20+,21+,22+,24-,25-,27-,28+/m0/s1 |
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Potential Energy Epot(MMFF94)=152.099 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 452.591 g/mol | logS: -5.88518 | SlogP: 5.3654 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.167718 | Sterimol/B1: 2.14766 | Sterimol/B2: 2.53249 | Sterimol/B3: 6.82246 | |||
| Sterimol/B4: 9.13019 | Sterimol/L: 18.3005 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 705.467 | Positive charged surface: 457.81 | Negative charged surface: 247.657 | Volume: 444.375 | |||
| Hydrophobic surface: 590.37 | Hydrophilic surface: 115.097 | |||||
| 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.