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| SMILES: | O(C(C)(C)C)C(=O)N1CC(NC(OCC2c3c(-c4c2cccc4)cccc3)=O)(CCC1)C( =O)[O-] |
| InChI: | InChI=1/C26H30N2O6/c1-25(2,3)34-24(32)28-14-8-13-26(16-28,22(29)30)27-23(31)33-15-21-19-11-6-4-9-17(19)18-10-5-7-12-20(18)21/h4-7,9-12,21H,8,13-16H2,1-3H3,(H,27,31)(H,29,30)/p-1/t26-/m0/s1 |
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Potential Energy Epot(MMFF94)=72.8482 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 465.526 g/mol | logS: -6.02634 | SlogP: 3.0447 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.100931 | Sterimol/B1: 2.79766 | Sterimol/B2: 4.31646 | Sterimol/B3: 4.76664 | |||
| Sterimol/B4: 9.56692 | Sterimol/L: 16.3532 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 743.819 | Positive charged surface: 451.49 | Negative charged surface: 282.332 | Volume: 445.375 | |||
| Hydrophobic surface: 585.052 | Hydrophilic surface: 158.767 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | 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: 1 | ||||
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