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| SMILES: | O=C1CCC2(C3C(C4CCC(C(=O)C)C4(CC3)C)CCC2=C1)COC(=O)CCC(=O)[O- ] |
| InChI: | InChI=1/C25H34O6/c1-15(26)19-5-6-20-18-4-3-16-13-17(27)9-12-25(16,21(18)10-11-24(19,20)2)14-31-23(30)8-7-22(28)29/h13,18-21H,3-12,14H2,1-2H3,(H,28,29)/p-1/t18-,19+,20-,21-,24-,25-/m1/s1 |
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Potential Energy Epot(MMFF94)=83.1837 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 429.533 g/mol | logS: -5.17634 | SlogP: 2.7769 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.259136 | Sterimol/B1: 2.19241 | Sterimol/B2: 5.47787 | Sterimol/B3: 7.33406 | |||
| Sterimol/B4: 7.67428 | Sterimol/L: 15.8958 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 666.112 | Positive charged surface: 423.934 | Negative charged surface: 242.178 | Volume: 416.625 | |||
| Hydrophobic surface: 455.069 | Hydrophilic surface: 211.043 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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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