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| SMILES: | O1C2C(C(=C)C1=O)C(OC(=O)\C(=C\COC(=O)C)\C)CC1(OC1)C1C2C(=CC1 O)C |
| InChI: | InChI=1/C22H26O8/c1-10(5-6-27-13(4)23)20(25)29-15-8-22(9-28-22)18-14(24)7-11(2)16(18)19-17(15)12(3)21(26)30-19/h5,7,14-19,24H,3,6,8-9H2,1-2,4H3/b10-5-/t14-,15+,16+,17+,18+,19+,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=120.655 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 418.442 g/mol | logS: -3.01374 | SlogP: 1.2313 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.242791 | Sterimol/B1: 2.136 | Sterimol/B2: 3.5823 | Sterimol/B3: 7.52615 | |||
| Sterimol/B4: 8.37366 | Sterimol/L: 16.1927 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 640.62 | Positive charged surface: 372.716 | Negative charged surface: 267.904 | Volume: 384.5 | |||
| Hydrophobic surface: 418.711 | Hydrophilic surface: 221.909 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.