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| SMILES: | O(C)c1cc(ccc1O)C1N(CCC2(O)C1CCCC2)CC(=O)NCCCCC |
| InChI: | InChI=1/C23H36N2O4/c1-3-4-7-13-24-21(27)16-25-14-12-23(28)11-6-5-8-18(23)22(25)17-9-10-19(26)20(15-17)29-2/h9-10,15,18,22,26,28H,3-8,11-14,16H2,1-2H3,(H,24,27)/t18-,22-,23-/m1/s1 |
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Potential Energy Epot(MMFF94)=110.458 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 404.551 g/mol | logS: -4.17052 | SlogP: 3.4708 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0745702 | Sterimol/B1: 3.69742 | Sterimol/B2: 4.69751 | Sterimol/B3: 5.60137 | |||
| Sterimol/B4: 6.94719 | Sterimol/L: 18.6297 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 701.502 | Positive charged surface: 555.839 | Negative charged surface: 145.663 | Volume: 407 | |||
| Hydrophobic surface: 547.345 | Hydrophilic surface: 154.157 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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
