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| SMILES: | O(C(C)(C)C)C(=O)CC(NC(OC(C)(C)C)=O)C(=O)NC(NC(OCc1ccccc1)=O) C |
| InChI: | InChI=1/C23H35N3O7/c1-15(25-20(29)31-14-16-11-9-8-10-12-16)24-19(28)17(13-18(27)32-22(2,3)4)26-21(30)33-23(5,6)7/h8-12,15,17H,13-14H2,1-7H3,(H,24,28)(H,25,29)(H,26,30)/t15-,17+/m1/s1 |
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Potential Energy Epot(MMFF94)=53.1712 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 465.547 g/mol | logS: -4.49108 | SlogP: 3.2665 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.253676 | Sterimol/B1: 2.08524 | Sterimol/B2: 6.524 | Sterimol/B3: 6.79031 | |||
| Sterimol/B4: 9.89339 | Sterimol/L: 18.5256 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 822.475 | Positive charged surface: 552.897 | Negative charged surface: 269.578 | Volume: 452.125 | |||
| Hydrophobic surface: 571.223 | Hydrophilic surface: 251.252 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.