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| SMILES: | O(C(=O)C)C1(CCC2C3C(C4(C(=CC(=O)C=C4)CC3)C)C(O)CC12C)C(=O)C( =O)C |
| InChI: | InChI=1/C24H30O6/c1-13(25)21(29)24(30-14(2)26)10-8-18-17-6-5-15-11-16(27)7-9-22(15,3)20(17)19(28)12-23(18,24)4/h7,9,11,17-20,28H,5-6,8,10,12H2,1-4H3/t17-,18+,19+,20-,22+,23+,24-/m1/s1 |
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Potential Energy Epot(MMFF94)=175.901 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 414.498 g/mol | logS: -4.51622 | SlogP: 2.7251 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.143492 | Sterimol/B1: 2.10341 | Sterimol/B2: 3.48586 | Sterimol/B3: 5.07303 | |||
| Sterimol/B4: 7.66158 | Sterimol/L: 16.9244 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 609.663 | Positive charged surface: 385.039 | Negative charged surface: 224.624 | Volume: 389.625 | |||
| Hydrophobic surface: 450.074 | Hydrophilic surface: 159.589 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.