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| SMILES: | OC1(CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(O)CC12C)C(=O)COC(=O)CCC( =O)[O-] |
| InChI: | InChI=1/C25H34O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30)/p-1/t16-,17-,18-,22+,23-,24-,25-/m1/s1 |
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Potential Energy Epot(MMFF94)=102.253 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 461.531 g/mol | logS: -3.56561 | SlogP: 0.8626 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0913423 | Sterimol/B1: 2.04344 | Sterimol/B2: 3.79369 | Sterimol/B3: 5.8715 | |||
| Sterimol/B4: 7.0974 | Sterimol/L: 19.2222 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 691.716 | Positive charged surface: 432.01 | Negative charged surface: 259.705 | Volume: 430.875 | |||
| Hydrophobic surface: 412.423 | Hydrophilic surface: 279.293 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 2 | 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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