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| SMILES: | O1C2C(O)C(CCC\C(=C/CCC1(C)C(OC(=O)C)CC2C(C(=O)[O-])=C)\C)C |
| InChI: | InChI=1/C22H34O6/c1-13-8-6-10-14(2)19(24)20-17(15(3)21(25)26)12-18(27-16(4)23)22(5,28-20)11-7-9-13/h9,14,17-20,24H,3,6-8,10-12H2,1-2,4-5H3,(H,25,26)/p-1/b13-9+/t14-,17-,18+,19-,20+,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=81.3577 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 393.5 g/mol | logS: -3.52723 | SlogP: 2.2954 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.311749 | Sterimol/B1: 2.25158 | Sterimol/B2: 3.96651 | Sterimol/B3: 7.10406 | |||
| Sterimol/B4: 7.63416 | Sterimol/L: 14.1998 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 609.502 | Positive charged surface: 386.234 | Negative charged surface: 223.269 | Volume: 398.375 | |||
| Hydrophobic surface: 426.098 | Hydrophilic surface: 183.404 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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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