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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)=126.486 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: 0.0525959 | Sterimol/B1: 2.36927 | Sterimol/B2: 4.22466 | Sterimol/B3: 4.53251 | |||
| Sterimol/B4: 6.03041 | Sterimol/L: 20.4666 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 708.741 | Positive charged surface: 569.766 | Negative charged surface: 138.975 | Volume: 414.5 | |||
| Hydrophobic surface: 495.548 | Hydrophilic surface: 213.193 | |||||
| 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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