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| SMILES: | O(C(=O)c1ccccc1)C1CCC2C3C(CCC12C)C1(C(CC(O)CC1)CC3)C |
| InChI: | InChI=1/C26H36O3/c1-25-14-12-19(27)16-18(25)8-9-20-21-10-11-23(26(21,2)15-13-22(20)25)29-24(28)17-6-4-3-5-7-17/h3-7,18-23,27H,8-16H2,1-2H3/t18-,19-,20-,21+,22-,23-,25-,26+/m0/s1 |
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Potential Energy Epot(MMFF94)=142.237 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 396.571 g/mol | logS: -7.03103 | SlogP: 5.6156 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0977984 | Sterimol/B1: 2.74953 | Sterimol/B2: 3.04889 | Sterimol/B3: 5.41103 | |||
| Sterimol/B4: 6.86456 | Sterimol/L: 18.9398 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 649.065 | Positive charged surface: 443.005 | Negative charged surface: 206.06 | Volume: 407.75 | |||
| Hydrophobic surface: 540.352 | Hydrophilic surface: 108.713 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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.