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| SMILES: | O(C(=O)C)C1CCC2(C(CCC3(C2C=C(C)C2(C)C3(C(OC)=O)C(=O)C(C)C2=O )C)C1(C)C)C=O |
| InChI: | InChI=1/C28H38O7/c1-15-13-19-25(6,28(23(33)34-8)22(32)16(2)21(31)26(15,28)7)11-9-18-24(4,5)20(35-17(3)30)10-12-27(18,19)14-29/h13-14,16,18-20H,9-12H2,1-8H3/t16-,18-,19-,20+,25+,26+,27+,28-/m1/s1 |
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Potential Energy Epot(MMFF94)=248.049 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 486.605 g/mol | logS: -4.30874 | SlogP: 3.8694 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.224537 | Sterimol/B1: 2.47816 | Sterimol/B2: 3.16656 | Sterimol/B3: 6.33859 | |||
| Sterimol/B4: 7.57589 | Sterimol/L: 16.1942 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 662.677 | Positive charged surface: 424.639 | Negative charged surface: 238.038 | Volume: 453.875 | |||
| Hydrophobic surface: 476.487 | Hydrophilic surface: 186.19 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| 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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