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| SMILES: | OC1(CCC2C3C(C4(C(=CC(=O)C=C4)C(C3)C)C)C(O)CC12C)C(=O)COC(=O) CCC(=O)[O-] |
| InChI: | InChI=1/C26H34O8/c1-14-10-16-17-7-9-26(33,20(29)13-34-22(32)5-4-21(30)31)25(17,3)12-19(28)23(16)24(2)8-6-15(27)11-18(14)24/h6,8,11,14,16-17,19,23,28,33H,4-5,7,9-10,12-13H2,1-3H3,(H,30,31)/p-1/t14-,16+,17+,19-,23+,24-,25+,26-/m0/s1 |
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Potential Energy Epot(MMFF94)=113.492 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 473.542 g/mol | logS: -4.50296 | SlogP: 0.8846 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.12171 | Sterimol/B1: 2.41001 | Sterimol/B2: 3.97176 | Sterimol/B3: 5.86102 | |||
| Sterimol/B4: 7.17605 | Sterimol/L: 21.5871 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 707.666 | Positive charged surface: 438.97 | Negative charged surface: 268.696 | Volume: 443.25 | |||
| Hydrophobic surface: 419.152 | Hydrophilic surface: 288.514 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| 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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