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| SMILES: | O(C(C)(C)C)C(=O)NC(CCCC)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(= O)[O-] |
| InChI: | InChI=1/C26H41N3O6/c1-7-8-14-19(29-25(34)35-26(4,5)6)22(30)27-20(15-17(2)3)23(31)28-21(24(32)33)16-18-12-10-9-11-13-18/h9-13,17,19-21H,7-8,14-16H2,1-6H3,(H,27,30)(H,28,31)(H,29,34)(H,32,33)/p-1/t19-,20+,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=61.0889 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 490.621 g/mol | logS: -6.3712 | SlogP: 2.07817 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.14625 | Sterimol/B1: 2.57694 | Sterimol/B2: 3.12209 | Sterimol/B3: 7.81341 | |||
| Sterimol/B4: 11.1786 | Sterimol/L: 18.2653 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 853.313 | Positive charged surface: 569.847 | Negative charged surface: 283.466 | Volume: 499.75 | |||
| Hydrophobic surface: 573.978 | Hydrophilic surface: 279.335 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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