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| SMILES: | O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CCCCNC(OC(C)(C)C)=O)C(=O)[ O-] |
| InChI: | InChI=1/C26H32N2O6/c1-26(2,3)34-24(31)27-15-9-8-14-22(23(29)30)28-25(32)33-16-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21/h4-7,10-13,21-22H,8-9,14-16H2,1-3H3,(H,27,31)(H,28,32)(H,29,30)/p-1/t22-/m0/s1 |
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Potential Energy Epot(MMFF94)=47.5689 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 467.542 g/mol | logS: -6.18526 | SlogP: 3.3386 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0471178 | Sterimol/B1: 2.16648 | Sterimol/B2: 5.71977 | Sterimol/B3: 6.13468 | |||
| Sterimol/B4: 8.82845 | Sterimol/L: 21.6053 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 823.255 | Positive charged surface: 511.33 | Negative charged surface: 301.215 | Volume: 458.625 | |||
| Hydrophobic surface: 604.4 | Hydrophilic surface: 218.855 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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