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| SMILES: | OC(C(=O)NC1CC2CC(C1C\C=C\CCCC(=O)[O-])C2(C)C)C1CCCC1 |
| InChI: | InChI=1/C23H37NO4/c1-23(2)16-13-18(23)17(11-5-3-4-6-12-20(25)26)19(14-16)24-22(28)21(27)15-9-7-8-10-15/h3,5,15-19,21,27H,4,6-14H2,1-2H3,(H,24,28)(H,25,26)/p-1/b5-3+/t16-,17+,18+,19+,21-/m1/s1 |
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Potential Energy Epot(MMFF94)=49.921 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 390.544 g/mol | logS: -5.55903 | SlogP: 2.571 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.116731 | Sterimol/B1: 3.68334 | Sterimol/B2: 3.75246 | Sterimol/B3: 5.25701 | |||
| Sterimol/B4: 7.82724 | Sterimol/L: 15.1583 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 642.75 | Positive charged surface: 405.234 | Negative charged surface: 167.75 | Volume: 406.375 | |||
| Hydrophobic surface: 489.556 | Hydrophilic surface: 153.194 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | 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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