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| SMILES: | O(C(=O)C)C1CC2(C(C3CCc4c(ccc(OC(=O)C)c4)C13O)CCC2=O)C |
| InChI: | InChI=1/C22H26O6/c1-12(23)27-15-5-7-16-14(10-15)4-6-18-17-8-9-19(25)21(17,3)11-20(22(16,18)26)28-13(2)24/h5,7,10,17-18,20,26H,4,6,8-9,11H2,1-3H3/t17-,18-,20-,21+,22+/m1/s1 |
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Potential Energy Epot(MMFF94)=128.549 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 386.444 g/mol | logS: -3.64944 | SlogP: 2.99417 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.143387 | Sterimol/B1: 3.89075 | Sterimol/B2: 4.11949 | Sterimol/B3: 4.39736 | |||
| Sterimol/B4: 6.99587 | Sterimol/L: 16.4206 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 604.938 | Positive charged surface: 385.192 | Negative charged surface: 219.746 | Volume: 361 | |||
| Hydrophobic surface: 461.597 | Hydrophilic surface: 143.341 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.