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| SMILES: | O(C(=O)CCC)C1(CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(O)CC12C)C(=O)C O |
| InChI: | InChI=1/C25H36O6/c1-4-5-21(30)31-25(20(29)14-26)11-9-18-17-7-6-15-12-16(27)8-10-23(15,2)22(17)19(28)13-24(18,25)3/h12,17-19,22,26,28H,4-11,13-14H2,1-3H3/t17-,18+,19-,22-,23-,24-,25-/m0/s1 |
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Potential Energy Epot(MMFF94)=164.204 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 432.557 g/mol | logS: -4.26983 | SlogP: 3.1326 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.273352 | Sterimol/B1: 2.0125 | Sterimol/B2: 4.39197 | Sterimol/B3: 4.52923 | |||
| Sterimol/B4: 10.3426 | Sterimol/L: 13.5577 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 628.803 | Positive charged surface: 434.374 | Negative charged surface: 194.429 | Volume: 416.25 | |||
| Hydrophobic surface: 423.416 | Hydrophilic surface: 205.387 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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.