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| SMILES: | O(CCCCNC(=O)c1cc(OCCO)c2c(cccc2)c1O)c1ccc(cc1C(CC)(C)C)C(CC) (C)C |
| InChI: | InChI=1/C33H45NO5/c1-7-32(3,4)23-15-16-28(27(21-23)33(5,6)8-2)38-19-12-11-17-34-31(37)26-22-29(39-20-18-35)24-13-9-10-14-25(24)30(26)36/h9-10,13-16,21-22,35-36H,7-8,11-12,17-20H2,1-6H3,(H,34,37) |
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Potential Energy Epot(MMFF94)=180.49 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 535.725 g/mol | logS: -9.89919 | SlogP: 6.8807 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0172455 | Sterimol/B1: 2.90567 | Sterimol/B2: 3.51904 | Sterimol/B3: 3.90349 | |||
| Sterimol/B4: 10.9555 | Sterimol/L: 23.7336 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 942.005 | Positive charged surface: 647.705 | Negative charged surface: 282.371 | Volume: 554.625 | |||
| Hydrophobic surface: 709.321 | Hydrophilic surface: 232.684 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.