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| SMILES: | O(Cc1ccccc1)CC(NC(OC(C)(C)C)=O)C(=O)NC(CC(C)C)C(=O)N |
| InChI: | InChI=1/C21H33N3O5/c1-14(2)11-16(18(22)25)23-19(26)17(24-20(27)29-21(3,4)5)13-28-12-15-9-7-6-8-10-15/h6-10,14,16-17H,11-13H2,1-5H3,(H2,22,25)(H,23,26)(H,24,27)/t16-,17+/m1/s1 |
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Potential Energy Epot(MMFF94)=95.677 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 407.511 g/mol | logS: -4.74265 | SlogP: 2.3791 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.120158 | Sterimol/B1: 2.42036 | Sterimol/B2: 6.27896 | Sterimol/B3: 6.83372 | |||
| Sterimol/B4: 8.02186 | Sterimol/L: 16.1399 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 741.683 | Positive charged surface: 497.7 | Negative charged surface: 243.983 | Volume: 408.125 | |||
| Hydrophobic surface: 486.947 | Hydrophilic surface: 254.736 | |||||
| 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.