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| SMILES: | O=C1CC2CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1C=O)C)C |
| InChI: | InChI=1/C28H46O2/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-21-15-26(30)20(17-29)16-28(21,5)25(22)13-14-27(23,24)4/h17-25H,6-16H2,1-5H3/t19-,20+,21-,22+,23+,24-,25+,27+,28-/m0/s1 |
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Potential Energy Epot(MMFF94)=180.26 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 414.674 g/mol | logS: -11.1739 | SlogP: 7.1018 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0642981 | Sterimol/B1: 3.56055 | Sterimol/B2: 3.73257 | Sterimol/B3: 5.55238 | |||
| Sterimol/B4: 6.45793 | Sterimol/L: 18.6366 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 687.654 | Positive charged surface: 486.568 | Negative charged surface: 201.087 | Volume: 447 | |||
| Hydrophobic surface: 507.195 | Hydrophilic surface: 180.459 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules
