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| SMILES: | O=C([O-])C(NC(=O)N1CCN(CC1)C(=O)NC(C(CC)C)C(=O)[O-])C(CC)C |
| InChI: | InChI=1/C18H32N4O6/c1-5-11(3)13(15(23)24)19-17(27)21-7-9-22(10-8-21)18(28)20-14(16(25)26)12(4)6-2/h11-14H,5-10H2,1-4H3,(H,19,27)(H,20,28)(H,23,24)(H,25,26)/p-2/t11-,12-,13-,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=32.0284 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 398.46 g/mol | logS: -2.5595 | SlogP: -1.6476 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0636341 | Sterimol/B1: 2.45649 | Sterimol/B2: 2.69628 | Sterimol/B3: 5.82508 | |||
| Sterimol/B4: 6.23812 | Sterimol/L: 20.1129 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 685.077 | Positive charged surface: 448.801 | Negative charged surface: 236.276 | Volume: 383 | |||
| Hydrophobic surface: 405.457 | Hydrophilic surface: 279.62 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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