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| SMILES: | O(C)c1ccc(NC(=O)C(NC(OCc2ccccc2)=O)CCCCNC(OC(C)(C)C)=O)cc1 |
| InChI: | InChI=1/C26H35N3O6/c1-26(2,3)35-24(31)27-17-9-8-12-22(23(30)28-20-13-15-21(33-4)16-14-20)29-25(32)34-18-19-10-6-5-7-11-19/h5-7,10-11,13-16,22H,8-9,12,17-18H2,1-4H3,(H,27,31)(H,28,30)(H,29,32)/t22-/m0/s1 |
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Potential Energy Epot(MMFF94)=82.1929 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 485.581 g/mol | logS: -5.49097 | SlogP: 4.8901 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0325029 | Sterimol/B1: 2.71908 | Sterimol/B2: 4.44441 | Sterimol/B3: 8.12933 | |||
| Sterimol/B4: 10.5408 | Sterimol/L: 21.8107 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 896.05 | Positive charged surface: 608.18 | Negative charged surface: 287.869 | Volume: 477.875 | |||
| Hydrophobic surface: 696.577 | Hydrophilic surface: 199.473 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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.