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| SMILES: | OC1CC(=O)C(C\C=C\CCCC(=O)[O-])C1\C=C\C(O)C(COCC)(C)C |
| InChI: | InChI=1/C21H34O6/c1-4-27-14-21(2,3)19(24)12-11-16-15(17(22)13-18(16)23)9-7-5-6-8-10-20(25)26/h5,7,11-12,15-16,18-19,23-24H,4,6,8-10,13-14H2,1-3H3,(H,25,26)/p-1/b7-5+,12-11+/t15-,16-,18-,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=44.2129 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 381.489 g/mol | logS: -2.1915 | SlogP: 1.3988 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0554938 | Sterimol/B1: 2.21892 | Sterimol/B2: 3.1762 | Sterimol/B3: 3.93358 | |||
| Sterimol/B4: 10.2344 | Sterimol/L: 19.771 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 709.283 | Positive charged surface: 490.508 | Negative charged surface: 218.775 | Volume: 392 | |||
| Hydrophobic surface: 441.525 | Hydrophilic surface: 267.758 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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