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| SMILES: | O1CC[NH+](CC1)CCNC(=O)C(NC(=O)CC1C2CCC(C)(C1O)C2(C)C)CO |
| InChI: | InChI=1/C21H37N3O5/c1-20(2)15-4-5-21(20,3)18(27)14(15)12-17(26)23-16(13-25)19(28)22-6-7-24-8-10-29-11-9-24/h14-16,18,25,27H,4-13H2,1-3H3,(H,22,28)(H,23,26)/p+1/t14-,15+,16+,18-,21-/m1/s1 |
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Potential Energy Epot(MMFF94)=125.782 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 412.551 g/mol | logS: -2.25514 | SlogP: -1.6819 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0470021 | Sterimol/B1: 2.69933 | Sterimol/B2: 2.94513 | Sterimol/B3: 4.81071 | |||
| Sterimol/B4: 5.70027 | Sterimol/L: 20.6024 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 703.864 | Positive charged surface: 555.581 | Negative charged surface: 148.284 | Volume: 412.125 | |||
| Hydrophobic surface: 488.344 | Hydrophilic surface: 215.52 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| 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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