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| SMILES: | O(C(=O)C)C1CC2CC=C3C4CCC(C(CCC(OC)=O)C)C4(CC=C3C2(CC1)C)C |
| InChI: | InChI=1/C27H40O4/c1-17(6-11-25(29)30-5)22-9-10-23-21-8-7-19-16-20(31-18(2)28)12-14-26(19,3)24(21)13-15-27(22,23)4/h8,13,17,19-20,22-23H,6-7,9-12,14-16H2,1-5H3/t17-,19-,20-,22+,23-,26-,27+/m0/s1 |
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Potential Energy Epot(MMFF94)=139.356 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 428.613 g/mol | logS: -7.20723 | SlogP: 6.0065 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0570676 | Sterimol/B1: 3.69614 | Sterimol/B2: 3.93904 | Sterimol/B3: 4.1977 | |||
| Sterimol/B4: 8.59187 | Sterimol/L: 19.2511 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 708.421 | Positive charged surface: 517.794 | Negative charged surface: 190.626 | Volume: 439 | |||
| Hydrophobic surface: 566.94 | Hydrophilic surface: 141.481 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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: no related molecules available.