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| SMILES: | O1C2C(O)C(CCC\C(=C/CCC(O)(C1CC2C(C(=O)[O-])=C)C)\C)C |
| InChI: | InChI=1/C20H32O5/c1-12-7-5-9-13(2)17(21)18-15(14(3)19(22)23)11-16(25-18)20(4,24)10-6-8-12/h8,13,15-18,21,24H,3,5-7,9-11H2,1-2,4H3,(H,22,23)/p-1/b12-8+/t13-,15-,16-,17-,18+,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=84.7347 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 351.463 g/mol | logS: -2.90916 | SlogP: 1.7246 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.229663 | Sterimol/B1: 2.00532 | Sterimol/B2: 4.01176 | Sterimol/B3: 4.19984 | |||
| Sterimol/B4: 9.22569 | Sterimol/L: 14.0221 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 550.01 | Positive charged surface: 350.762 | Negative charged surface: 199.249 | Volume: 361.75 | |||
| Hydrophobic surface: 343.084 | Hydrophilic surface: 206.926 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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